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ETHYL 4-HYDROXY-3-NITROBENZOATE is a chemical compound with the molecular formula C9H9NO5, derived from benzoic acid. It is a yellow crystalline solid that is insoluble in water but soluble in organic solvents. ETHYL 4-HYDROXY-3-NITROBENZOATE is known for its applications in organic synthesis and as a building block in the production of various organic compounds.

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  • Basic information

    1. Product Name: ETHYL 4-HYDROXY-3-NITROBENZOATE
    2. Synonyms: ETHYL-3-NITRO-4-HYDROXYBENZOATE;ETHYL 4-HYDROXY-3-NITROBENZOATE;LABOTEST-BB LT00848185;3-NITRO-4-HYDROXYBENZOIC ACID ETHYL ESTER;4-HYDROXY-3-NITROBENZOIC ACID ETHYL ESTER;RARECHEM AL BI 0172;4-HYDROXY-3-NITROBENZOIC ETHYL ESTER;3-NITRO-4-HYDROXYBENZOIC ACID THYL ESTER 95%
    3. CAS NO:19013-10-6
    4. Molecular Formula: C9H9NO5
    5. Molecular Weight: 211.17
    6. EINECS: 242-751-9
    7. Product Categories: Aromatic Esters
    8. Mol File: 19013-10-6.mol
  • Chemical Properties

    1. Melting Point: 69-71°C
    2. Boiling Point: 323.5 °C at 760 mmHg
    3. Flash Point: 149.5 °C
    4. Appearance: /
    5. Density: 1.37 g/cm3
    6. Vapor Pressure: 0.000138mmHg at 25°C
    7. Refractive Index: 1.577
    8. Storage Temp.: N/A
    9. Solubility: N/A
    10. BRN: 2121319
    11. CAS DataBase Reference: ETHYL 4-HYDROXY-3-NITROBENZOATE(CAS DataBase Reference)
    12. NIST Chemistry Reference: ETHYL 4-HYDROXY-3-NITROBENZOATE(19013-10-6)
    13. EPA Substance Registry System: ETHYL 4-HYDROXY-3-NITROBENZOATE(19013-10-6)
  • Safety Data

    1. Hazard Codes: N/A
    2. Statements: 36/37/38
    3. Safety Statements: 26-36
    4. WGK Germany:
    5. RTECS:
    6. HazardClass: N/A
    7. PackingGroup: N/A
    8. Hazardous Substances Data: 19013-10-6(Hazardous Substances Data)

19013-10-6 Usage

Uses

Used in Pharmaceutical and Agrochemical Industries:
ETHYL 4-HYDROXY-3-NITROBENZOATE is used as an intermediate in the synthesis of various pharmaceuticals and agrochemicals. Its unique chemical structure allows it to be a key component in the development of new drugs and agricultural products.
Used in Flavor and Fragrance Industry:
ETHYL 4-HYDROXY-3-NITROBENZOATE is used in the manufacturing of flavors and fragrances, contributing to the creation of unique scents and tastes in various consumer products.
Safety Measures:
ETHYL 4-HYDROXY-3-NITROBENZOATE should be handled and used with appropriate safety measures, following local regulations and guidelines to ensure the safety of workers and the environment.

Check Digit Verification of cas no

The CAS Registry Mumber 19013-10-6 includes 8 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 5 digits, 1,9,0,1 and 3 respectively; the second part has 2 digits, 1 and 0 respectively.
Calculate Digit Verification of CAS Registry Number 19013-10:
(7*1)+(6*9)+(5*0)+(4*1)+(3*3)+(2*1)+(1*0)=76
76 % 10 = 6
So 19013-10-6 is a valid CAS Registry Number.
InChI:InChI=1/C9H9NO5/c1-2-15-9(12)6-3-4-8(11)7(5-6)10(13)14/h3-5,11H,2H2,1H3

19013-10-6 Well-known Company Product Price

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  • Alfa Aesar

  • (L06451)  Ethyl 4-hydroxy-3-nitrobenzoate, 98%   

  • 19013-10-6

  • 5g

  • 411.0CNY

  • Detail
  • Alfa Aesar

  • (L06451)  Ethyl 4-hydroxy-3-nitrobenzoate, 98%   

  • 19013-10-6

  • 25g

  • 1574.0CNY

  • Detail

19013-10-6SDS

SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 19, 2017

Revision Date: Aug 19, 2017

1.Identification

1.1 GHS Product identifier

Product name ETHYL 4-HYDROXY-3-NITROBENZOATE

1.2 Other means of identification

Product number -
Other names benzoic acid,4-hydroxy-3-nitro-,ethyl ester

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only.
Uses advised against no data available

1.4 Supplier's details

1.5 Emergency phone number

Emergency phone number -
Service hours Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

More Details:19013-10-6 SDS

19013-10-6Relevant articles and documents

A facile hybrid 'flow and batch' access to substituted 3,4-dihydro-2: H -benzo [b] [1,4]oxazinones

Lin, Andrew J. S.,Russell, Cecilia C.,Baker, Jennifer R.,Frailey, Shelby L.,Sakoff, Jennette A.,McCluskey, Adam

, p. 8732 - 8742 (2016/10/03)

We describe a simple flow chemistry approach to libraries of ethyl 3-oxo-2-(substituted-phenylamino)-3,4-dihydro-2H-benzo[b][1,4]oxazine-6-carboxylates (12a-l) and N-ethyl-3-oxo-2-(substituted-phenylamino)-3,4-dihydro-2H-benzo[b][1,4]oxazine-6-carboxamides (13a-l) in 38-87% yields. This scaffold is poorly described in the chemical literature. Screening against a panel of 11 cancer and one normal cell line showed that the amide linked library 13a-l was devoid of toxicity. Whereas the ester linked analogues 12b, 12c, 12g, 12j and 12l were highly cytotoxic with growth inhibition (GI50) values from 0.34 to >50 μM across all cell lines, with the 2-OH-Ph substituted 12l analogue presenting with sub-micromolar potency against the A2780 (ovarian; 0.34 ± 0.04 μM), BEC-2 (glioblastoma; 0.35 ± 0.06 μM), MIA (pancreas; 0.91 ± 0.054 μM) and SMA (murine glioblastoma; 0.77 ± 0.029 μM) carcinoma cell lines. Interestingly, the U87 glioblastoma cell line showed inherent resistance to growth inhibition by all analogues (GI50 32 to >50 μM) while the A2780 cells were highly sensitive (GI50 3.8-0.34 μM), suggesting that the analogues developed herein may be valuable lead compounds for the development of ovarian carcinoma specific cytotoxic agents. The differences in amide versus ester cytotoxicity was consitent with esterase cleaveage to release the cytotoxic warhead.

Investigation of supramolecular architectures of bent-shaped pyridine derivatives: From a three-ring crystalline compound towards five-ring mesogens

Tri?ovi?, Nemanja,Antanasijevi?, Jelena,Rogan, Jelena,Poleti, Dejan,Tóth-Katona, Tibor,Salamonczyk, Miroslaw,Jákli, Antal,Fodor-Csorba, Katalin

, p. 6977 - 6985 (2016/08/10)

In search of novel photoactive liquid crystals, we have synthesized a series of five-ring pyridine-based bent-core compounds bearing different substituents at the peripheral phenyl rings (CH3O, Cl and NO2). Their mesomorphic behaviour has been investigated by polarizing optical microscopy, differential scanning calorimetry and X-ray scattering, and then compared with the unsubstituted parent compound. The introduction of the methoxy groups at the peripheral phenyl rings of the bent core results in a non-mesomorphic compound, whereas the chloro- and nitro-substituted compounds form enantiotropic B1-like phases. Significant changes in the textures and transition temperatures of the mesophase have been observed under UV light. The present investigation of the mesomorphic properties of the synthesized compounds, coupled with the analysis of the molecular packing of the related three-ring compounds, will help design self-organized molecules suitable for UV indicators.

Design, synthesis and biological evaluation of novel EGFR/HER2 dual inhibitors bearing a oxazolo[4,5-g]quinazolin-2(1H)-one scaffold

Yin, Siyuan,Tang, Chunming,Wang, Bin,Zhang, Ying,Zhou, Liliang,Xue, Lingjing,Zhang, Can

, p. 26 - 36 (2016/05/24)

For the purpose of developing novel EGFR/HER2 tyrosine kinases inhibitors with high inhibition activity and low toxicity, two novel series of oxazolo[4,5-g]quinazolin-2(1H)-one derivatives as EGFR/HER2 dual inhibitors introducing two electrophiles 2-(2-bromoacetyl)ethyl and 2-(2-chloroacetoxy)ethyl group as side-chain at 1-position respectively and evaluated their EGFR and HER2 inhibition activity and toxicity comparing with Lapatinib. All these compounds were evaluated by EGFR and HER2 kinase inhibition and two anti-proliferation assays in vitro. Most of the designed compounds exhibited moderate to high inhibition activity against EGFR and HER2. Especially, compounds 11o, 11p, 12e and 12f presented high inhibition against EGFR and HER2. Furthermore, compounds 11p and 12f also had well exhibition to excellent anti-proliferation activity against human lung adenocarcinoma cell line (A549) and human breast cancer cell line (SK-Br3), and 12f also exhibited the lowest toxicity against human embryonic lung fibroblast cell line (HELF) cell. Finally, compound 12f presented remarkably higher inhibition efficacy towards tumour growth than Lapatinib in a mouse lewis lung cancer (LLC) xenograft model.

Design, synthesis and biological activities of novel oxazolo[4,5- g ]quinazolin-2(1H)-one derivatives as EGFR inhibitors

Yin, Siyuan,Zhou, Liliang,Lin, Jinsheng,Xue, Lingjing,Zhang, Can

, p. 462 - 475 (2016/01/09)

A series of oxazolo[4,5-g]quinazolin-2(1H)-one derivatives employing Erlotinib as lead compound were synthesized and evaluated for their EGFR inhibition activity. These compounds having variation at the 1 and 8-position, included ether and esters hydrophilic side-chain and aromatic head fragment, respectively. All these compounds were evaluated by EGFR inhibition and two anti-proliferation assays in vitro. Four compounds were found more potent than Erlotinib in EGFR-TK assay. Furthermore, compounds 18, 42 and 50 also had good to excellent anti-proliferation activity against human epidermoid cancer cell line (KB) and renal cell carcinoma cell line (A498). Finally, compound 50 presented remarkably higher inhibition efficacy towards tumor growth than Erlotinib in a mouse lewis lung cancer (LLC) xenograft model. Furthermore, compound 50 displayed the most distinguished effect on extending the survival period of the tumor-bearing mice.

Development of hypoxia-inducible factor (HIF)-1α inhibitors: Effect of ortho-carborane substituents on HIF transcriptional activity under hypoxia

Nakamura, Hiroyuki,Yasui, Yuka,Maruyama, Minako,Minegishi, Hidemitsu,Ban, Hyun Seung,Sato, Shinichi

, p. 806 - 810 (2013/02/25)

A series of substituted ortho-carboranylphenoxyacetanilides were synthesized and evaluated for their ability to inhibit hypoxia-induced HIF-1 transcriptional activity using a cell-based reporter assay in HeLa cells expressing the HRE-dependent firefly luciferase reporter construct (HRE-Luc) and constitutively expressing CMV-driven Renilla luciferase reporter, and their ability to inhibit cell growth (GI50) using the MTT assay. Among the compounds synthesized, 1g and 1l showed significant inhibition of hypoxia-induced HIF-1 transcriptional activity (IC50: 1.9 ± 0.4 and 1.4 ± 0.2 μM, respectively). Both compounds suppressed HIF-1α accumulation in a concentration-dependent manner. The porcine heart malate dehydrogenase (MDH) refolding assay revealed that compound 1l inhibited human Hsp60 chaperone activity (IC50: 6.80 ± 0.25 μM) and this inhibition activity was higher than that of ETB (IC50: 10.9 ± 0.63 μM).

Improved iterative synthesis of linearly disassembling dendrons

Ortiz, Adrian,Shanahan, Charles S.,Sisk, David T.,Perera, Sujeewa C.,Rao, Pallavi,McGrath, Dominic V.

experimental part, p. 6154 - 6162 (2010/11/04)

Figure presented. We report a significant improvement in the synthesis of disassembling dendritic structures by using 4-hydroxy-3-nitrobenzoic acid as the building block. We have prepared multigram quantities of first- through third-generation linearly disassembling dendrons containing a [3-N,4-O]-benzylaryl ether disassembly pathway, capped by a vanillin-derived phenyl allyl ether trigger, and a p-nitrophenoxy (PNP) reporter group. The disassembly process of these materials was initiated by allyl deprotection and monitored by the absorbance of the PNP reporter unit in the UV-vis. Modification of the disassembly conditions for the allyl trigger resulted in decreased disassembly times, decreased incubation time for onset of disassembly from minutes to seconds, and allowed observation of indicative rate differences between generations not seen with the previously reported conditions.

NOVEL CC-1065 ANALOGS AND THEIR CONJUGATES

-

Page/Page column 155, (2010/06/17)

This invention relates to novel analogs of the DNA-alkylating agent CC-1065 and to their conjugates. Furthermore this invention concerns intermediates for the preparation of said agents and conjugates. The conjugates are designed to release their (multiple) payload after one or more activation steps and/or at a rate and time span controlled by the conjugate in order to selectively deliver and/or controllably release one or more of said DNA alkylating agents. The agents, conjugates, and intermediates can be used to treat an illness that is characterized by undesired (cell) proliferation. As an example, the agents and the conjugates of this invention may be used to treat a tumor.

Palladium-catalyzed C-O bond formation: direct synthesis of phenols and aryl/alkyl ethers from activated aryl halides

Chen, Guoshu,Chan, Albert S.C.,Kwong, Fuk Yee

, p. 473 - 476 (2008/02/03)

A simple and efficient palladium-catalyzed carbon-oxygen bond formation is reported. The palladium-tri-tert-butylphosphine complex was found to be effective in converting haloarenes to corresponding substituted phenols. This methodology offers a direct transformation of aryl halides to phenols, as well as the straightforward application to generate a wide variety of diaryl or alkyl/aryl ethers.

Synthesis, metal complexation and biological evaluation of a novel semi-rigid bifunctional chelating agent for 99mTc labelling

Gal, Julien Le,Michaud, Sandra,Gressier, Marie,Coulais, Yvon,Benoist, Eric

, p. 2904 - 2909 (2007/10/03)

A novel bifunctional chelating agent bearing an aromatic ring has been synthesised and characterised. This ligand formed well-defined oxorhenium complexes. The analogous 99mTcO-complex was obtained in an excellent yield with high radiochemical purity (>95%). The biodistribution of the 99mTc-complex after intravenous injection studied in normal rats showed that the activity was excreted mainly via renal-urinary pathway indicating its use for labelling peptides with 99mTc.

Columnar mesophase in a novel series of banana-shaped compounds consisting of functional nitro groups

Prasad, Veena,Rao, D. S. Shankar,Prasad, S. Krishna

, p. 79 - 88 (2007/10/03)

A novel series of banana-shaped compounds with the following molecular structure has been synthesized and characterized. All the compounds synthesized in this series are found to be liquid crystalline forming a B1 phase, which has recently been designated as a columnar phase. The liquid crystalline behaviour of these compounds has been investigated by using the polarizing optical microscopy, differential scanning calorimetry and x-ray studies. The lower homologues of this series are monotropic whereas the higher ones are enantiotropic. We found that introduction of the nitro functional groups affects the mesomorphic properties in comparison to their respective unsubstituted compounds. The lower homologues of the unsubstituted ones exhibit a B1 phase whereas the higher ones a B2 phase.

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