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Benzoyl chloride, 2-ethyl(9CI) is a chemical compound characterized by its molecular formula C9H9ClO. It presents as a colorless to pale yellow liquid with a distinct pungent odor. Benzoyl chloride, 2-ethyl(9CI) is known for its high reactivity and corrosive nature, necessitating careful handling and storage in well-ventilated areas with appropriate personal protective equipment to prevent skin and eye irritation or burns.

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  • 76118-05-3 Structure
  • Basic information

    1. Product Name: Benzoyl chloride, 2-ethyl- (9CI)
    2. Synonyms: Benzoyl chloride, 2-ethyl- (9CI);2-Ethylbenzoyl chloride;2-Ethylbenzoyl chloride 97%
    3. CAS NO:76118-05-3
    4. Molecular Formula: C9H9ClO
    5. Molecular Weight: 168.62016
    6. EINECS: N/A
    7. Product Categories: ACIDHALIDE
    8. Mol File: 76118-05-3.mol
  • Chemical Properties

    1. Melting Point: N/A
    2. Boiling Point: 95-97 °C(Press: 10 Torr)
    3. Flash Point: N/A
    4. Appearance: /
    5. Density: 1.127 g/mL at 25 °C
    6. Refractive Index: n20/D1.545
    7. Storage Temp.: N/A
    8. Solubility: N/A
    9. CAS DataBase Reference: Benzoyl chloride, 2-ethyl- (9CI)(CAS DataBase Reference)
    10. NIST Chemistry Reference: Benzoyl chloride, 2-ethyl- (9CI)(76118-05-3)
    11. EPA Substance Registry System: Benzoyl chloride, 2-ethyl- (9CI)(76118-05-3)
  • Safety Data

    1. Hazard Codes: C
    2. Statements: 34
    3. Safety Statements: 26-36/37/39-45
    4. WGK Germany: 3
    5. RTECS:
    6. HazardClass: N/A
    7. PackingGroup: N/A
    8. Hazardous Substances Data: 76118-05-3(Hazardous Substances Data)

76118-05-3 Usage

Uses

Used in Chemical Synthesis:
Benzoyl chloride, 2-ethyl(9CI) serves as a crucial reagent in organic synthesis, particularly for the acylation of aromatic compounds. Its reactivity allows it to form essential intermediates in the synthesis of various organic compounds.
Used in Pharmaceutical Industry:
Within the pharmaceutical sector, Benzoyl chloride, 2-ethyl(9CI) is utilized in the production of a range of pharmaceuticals. Its role in acylation reactions is vital for creating key intermediates that contribute to the development of new medications.
Used in Dye and Perfume Production:
Benzoyl chloride, 2-ethyl(9CI) is also employed in the creation of dyes and perfumes. Its ability to participate in various chemical reactions enables the synthesis of aromatic compounds that are integral to the color and scent of these products.

Check Digit Verification of cas no

The CAS Registry Mumber 76118-05-3 includes 8 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 5 digits, 7,6,1,1 and 8 respectively; the second part has 2 digits, 0 and 5 respectively.
Calculate Digit Verification of CAS Registry Number 76118-05:
(7*7)+(6*6)+(5*1)+(4*1)+(3*8)+(2*0)+(1*5)=123
123 % 10 = 3
So 76118-05-3 is a valid CAS Registry Number.

76118-05-3 Well-known Company Product Price

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  • Aldrich

  • (687928)  2-Ethylbenzoylchloride  97%

  • 76118-05-3

  • 687928-1G

  • 1,316.25CNY

  • Detail
  • Aldrich

  • (687928)  2-Ethylbenzoylchloride  97%

  • 76118-05-3

  • 687928-5G

  • 4,601.61CNY

  • Detail

76118-05-3SDS

SAFETY DATA SHEETS

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

Version: 1.0

Creation Date: Aug 18, 2017

Revision Date: Aug 18, 2017

1.Identification

1.1 GHS Product identifier

Product name 2-Ethylbenzoyl chloride

1.2 Other means of identification

Product number -
Other names 2-Aethyl-benzoylchlorid

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:76118-05-3 SDS

76118-05-3Relevant articles and documents

N-Heterocyclic-Carbene-Catalyzed C–H Acylation via Radical Relay

Liu, Shiwen,Man, Yunquan,Xu, Bo,Zeng, Xiaojun

supporting information, p. 944 - 948 (2022/02/05)

A method of N-fluorocarboxamide-directed N-heterocyclic-carbene (NHC)-catalyzed benzylic C–H acylation with aldehydes via the hydrogen atom transfer strategy is disclosed. This transformation involves a sequence of single-electron transfer, 1,5-hydrogen a

Copper-catalyzed aerobic double functionalization of benzylic C(sp3)-H bonds for the synthesis of 3-hydroxyisoindolinones

Nozawa-Kumada, Kanako,Matsuzawa, Yuta,Ono, Kanako,Shigeno, Masanori,Kondo, Yoshinori

supporting information, p. 8604 - 8607 (2021/09/02)

A copper-catalyzed aerobic 3-hydroxyisoindolinone synthesis was developed via the benzylic double C(sp3)-H functionalization of 2-alkylbenzamides. In this reaction, molecular oxygen was used as both an oxidant for C(sp3)-H functionalization and an oxygen source. Our method can be extended to diverse benzylic C(sp3)-H bonds and shows excellent functional group tolerance. This journal is

Facile Synthesis of Alkylidene Phthalides by Rhodium-Catalyzed Domino C?H Acylation/Annulation of Benzamides with Aliphatic Carboxylic Acids

Liu, Sien,He, Bangyue,Li, Hongyi,Zhang, Xiaofeng,Shang, Yaping,Su, Weiping

supporting information, p. 15628 - 15633 (2021/10/05)

The Rh-catalyzed ortho-C(sp2)?H functionalization of 8-aminoquinoline-derived benzamides with aliphatic acyl fluorides generated in situ from the corresponding acids has been developed. This reaction initiated with 8-aminoquinoline-directed ortho-C(sp2)?H acylation, which was accompanied by subsequent intramolecular nucleophilic acyl substitution of amide group to produce alkylidene phthalides This approach exhibits high stereo-selectivity for Z-isomer products, and tolerates a variety of functional groups as well as aliphatic carboxylic acids with diverse structural scaffolds.

Synthesis of Lactams via Ir-Catalyzed C-H Amidation Involving Ir-Nitrene Intermediates

Li, Xiaoxun,Liu, Jitian,Tang, Weiping,Wang, Shuojin,Ye, Wenjing,Zheng, Junrong

supporting information, (2020/03/19)

x-membered lactams were synthesized via either an amidation of sp3 C-H bonds or an electrophilic substitution of arenes via Ir-nitrene intermediates. With the employment of a readily available iridium catalyst in dichloromethane or hexafluoro-2-propanol, a wide range of lactams were synthesized in good to excellent yields with high selectivity.

Enantioselective Remote C(sp3)-H Cyanation via Dual Photoredox and Copper Catalysis

Chen, Hui,Jin, Weiwei,Yu, Shouyun

supporting information, p. 5910 - 5914 (2020/08/12)

The remote C(sp3)-H cyanation of carboxamides has been described by merging photoredox and copper catalysis in a site-selective and enantiocontrolled manner. The protocol is the integration of photoinduced and nitrogen-centered radical-mediated intermolecular hydrogen atom transfer with chiral copper-complex-catalyzed radical cyanation. This strategy gives enantio-enriched cyanated amides in high yields.

N-Heterocyclic Carbene Catalyzed Photoenolization/Diels–Alder Reaction of Acid Fluorides

Agrawal, Arush,G?tze, Jan P.,Golz, Paul,Hopkinson, Matthew N.,Mavroskoufis, Andreas,Rajes, Keerthana,Ru?, Vincent

supporting information, p. 3190 - 3194 (2020/01/24)

The combination of light activation and N-heterocyclic carbene (NHC) organocatalysis has enabled the use of acid fluorides as substrates in a UVA-light-mediated photochemical transformation previously observed only with aromatic aldehydes and ketones. Stoichiometric studies and TD-DFT calculations support a mechanism involving the photoactivation of an ortho-toluoyl azolium intermediate, which exhibits “ketone-like” photochemical reactivity under UVA irradiation. Using this photo-NHC catalysis approach, a novel photoenolization/Diels–Alder (PEDA) process was developed that leads to diverse isochroman-1-one derivatives.

Light-enabled, AlCl3-catalyzed regioselective intramolecular nucleophilic addition of non-nucleophilic alkyls to alkynes

Zhang, Yanbin,Jin, Ruiwen,Pan, Guangxing,Guo, Hao

supporting information, p. 11621 - 11624 (2020/10/19)

Light-enabled, AlCl3-catalyzed regioselective intramolecular nucleophilic cyclization of alkynes using non-nucleophilic alkyls as the nucleophile is reported. Upon photoexcitation, o-alkylphenyl alkynyl ketones can be transferred into (E)-photoenols. Thus, a nucleophilic methylene is formed from the non-nucleophilic alkyl. An AlCl3 catalyst can stabilize the (E)-photoenol intermediate and facilitate further intramolecular nucleophilic cyclization. DFT calculations indicated that the AlCl3-catalyzed cyclization is the regioselectivity determining step.

Controllable construction of isoquinolinedione and isocoumarin scaffolds: Via RhIII-catalyzed C-H annulation of N -tosylbenzamides with diazo compounds

Liu, Yanfei,Wu, Jiaping,Qian, Baiyang,Shang, Yongjia

supporting information, p. 8768 - 8777 (2019/10/16)

A highly efficient protocol for the synthesis of isoquinolinediones by RhIII-catalyzed C-H activation/annulation/decarboxylation of N-tosylbenzamides with diazo compounds is reported. The switchable synthesis of isocoumarins was also achieved successfully via C-H activation/annulation with slight modification of the reaction conditions. Importantly, the synthetic utility of this new reaction was further demonstrated in an atom-economical and operationally convenient total synthesis of a TDP2 inhibitor derivative from commercially available starting materials.

Conformations, equilibrium thermodynamics and rotational barriers of secondary thiobenzanilides

Kozic, Ján,Novák, Zdeněk,?ímal, Václav,Profant, Václav,Kune?, Ji?í,Vin?ová, Jarmila

, p. 2072 - 2083 (2016/04/09)

The article deals with conformational behaviour of 2-methoxy-2′-hydroxythiobenzanilides. The CS-NH group of these compounds preferentially adopts the Z-conformation. Entropy favours the Z-conformer over the E-conformer, whereas enthalpy slightly favours the E-conformer over the Z-conformer. The rotational barrier about the CS-NH bond was determined to be (81.5±0.4) kJ/mol. No significant rotational barrier was found on the Ar-CS and Ar-NH bonds. All experimental outcomes are compared with the results of quantum-chemical calculations.

Iron-Catalyzed, Fluoroamide-Directed C-H Fluorination

Groendyke, Brian J.,Abusalim, Deyaa I.,Cook, Silas P.

supporting information, p. 12771 - 12774 (2016/10/13)

This communication describes a mild, amide-directed fluorination of benzylic, allylic, and unactivated C-H bonds mediated by iron. Upon exposure to a catalytic amount of iron(II) triflate (Fe(OTf)2), N-fluoro-2-methylbenzamides undergo chemoselective fluorine transfer to provide the corresponding fluorides in high yield. The reaction demonstrates broad substrate scope and functional group tolerance without the use of any noble metal additives. Mechanistic and computational experiments suggest that the reaction proceeds through short-lived radical intermediates with F-transfer mediated directly by iron.

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