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  • 1006-67-3 Structure
  • Basic information

    1. Product Name: 5-PHENYLISOXAZOLE
    2. Synonyms: BUTTPARK 81\09-55;5-PHENYLISOXAZOLE;1-(Isoxazol-5-yl)benzene;5-Phenyl-1,2-oxazole;Isoxazole, 5-phenyl-
    3. CAS NO:1006-67-3
    4. Molecular Formula: C9H7NO
    5. Molecular Weight: 145.16
    6. EINECS: N/A
    7. Product Categories: N/A
    8. Mol File: 1006-67-3.mol
  • Chemical Properties

    1. Melting Point: 22°C(lit.)
    2. Boiling Point: 260°C(lit.)
    3. Flash Point: 127.4 °C
    4. Appearance: /
    5. Density: 1.11 g/cm3
    6. Vapor Pressure: 0.00675mmHg at 25°C
    7. Refractive Index: 1.543
    8. Storage Temp.: 2-8°C
    9. Solubility: N/A
    10. PKA: -3.02±0.50(Predicted)
    11. CAS DataBase Reference: 5-PHENYLISOXAZOLE(CAS DataBase Reference)
    12. NIST Chemistry Reference: 5-PHENYLISOXAZOLE(1006-67-3)
    13. EPA Substance Registry System: 5-PHENYLISOXAZOLE(1006-67-3)
  • Safety Data

    1. Hazard Codes: Xi,Xn
    2. Statements: 22
    3. Safety Statements: N/A
    4. WGK Germany:
    5. RTECS:
    6. HazardClass: N/A
    7. PackingGroup: N/A
    8. Hazardous Substances Data: 1006-67-3(Hazardous Substances Data)

1006-67-3 Usage

Synthesis Reference(s)

The Journal of Organic Chemistry, 32, p. 3593, 1967 DOI: 10.1021/jo01286a065

Check Digit Verification of cas no

The CAS Registry Mumber 1006-67-3 includes 7 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 4 digits, 1,0,0 and 6 respectively; the second part has 2 digits, 6 and 7 respectively.
Calculate Digit Verification of CAS Registry Number 1006-67:
(6*1)+(5*0)+(4*0)+(3*6)+(2*6)+(1*7)=43
43 % 10 = 3
So 1006-67-3 is a valid CAS Registry Number.
InChI:InChI=1/C9H7NO/c1-2-4-8(5-3-1)9-6-7-10-11-9/h1-7H

1006-67-3SDS

SAFETY DATA SHEETS

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

Version: 1.0

Creation Date: Aug 10, 2017

Revision Date: Aug 10, 2017

1.Identification

1.1 GHS Product identifier

Product name 5-phenyl-1,2-oxazole

1.2 Other means of identification

Product number -
Other names 5-Phenyl-isoxazole

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:1006-67-3 SDS

1006-67-3Relevant articles and documents

Harnessing Stereospecific Z-Enamides through Silver-Free Cp?Rh(III) Catalysis by Using Isoxazoles as Masked Electrophiles

Debbarma, Suvankar,Bera, Sourav Sekhar,Maji, Modhu Sudan

, p. 835 - 839 (2019)

The stereospecific synthesis of Z-enamides is described in this paper. For the first time, isoxazoles have been employed as electrophiles in C-H functionalization to afford thermodynamically less stable Z-enamides utilizing salicylaldehydes in an atom- and step-economic fashion. The stereochemistry of enamides might originate from the relative disposition of atoms present in isoxazole and the intramolecular hydrogen bonding. The reaction showed excellent scope as several structurally and electronically diverse salicylaldehydes and isoxazoles reacted efficiently.

Photochemistry of 4- and 5- phenyl substituted isoxazoles

Pavlik, James W.,St. Martin, Heather,Lambert, Karen A.,Lowell, Jennifer A.,Tsefrikas, Vikki M.,Eddins, Cheryl K.,Kebede, Naod

, p. 273 - 281 (2005)

5-Phenylisoxazole (4) and 4-phenylisoxazole (22) underwent phototransposition to 5-phenyloxazole (5) and 4-phenyloxazole (24) respectively. Labeling with deuterium or methyl confirmed that these phototrans-positions occurred via the P4 pathway which involves only interchange of the N2 and C3 ring position. Thus, 4-deuterio-5-phenylisoxazole (4-4d), 4-methyl-5-phenylisoxazole (10), and 5-methyl-4-phenylisoxazole (23) phototransposed to 4-deuterio-5-phenyloxazole (5-4d), 4-methyl-5-phenyloxazole (11), and 5-methyl-4-phenyloxazole (25) respectively. In addition to phototransposition, isoxazoles 4, 10, and 23 also underwent photo-ring cleavage to yield benzoylacetonitrile (9), α-benzoylpropionitrile (15), and aceto-α-phenyl-acetonitrile (26) respectively. Irradiation of 5-phenyl-3-(trifluoromethyl)isoxazole (16) in acetonitrile led to 5-phenyl-2-(trifluoromethyl)oxazole (17), the P4 phototransposition product. Irradiation of 16 in methanol led to a substantial decrease in the yield of 17 and to the formation of a mixture of (E) and (Z)-2-methoxy-2- (trifluoromethyl)-3-benzoylaziridines 18a and 18b.

A convenient procedure for transformation of tertiary cyclopropanols into 5-substituted isoxazoles

Churykau, Dzmitry H.,Kulinkovich, Oleg G.

, p. 3427 - 3430 (2006)

Tertiary cyclopropanols, when treated with an excess of amyl nitrite at room temperature, are smoothly converted into dimeric β-nitrosoketones. Heating the methanolic solutions of the latter under reflux gives 5-substituted isoxazoles in good yields. Geor

Cracking under internal pressure: Photodynamic behavior of vinyl azide crystals through N2release

Shields, Dylan J.,Karothu, Durga Prasad,Sambath, Karthik,Ranaweera, Ranaweera A. A. Upul,Schramm, Stefan,Duncan, Alexander,Duncan, Benjamin,Krause, Jeanette A.,Gudmundsdottir, Anna D.,Naumov, Pan?e

, p. 18565 - 18575 (2020/12/01)

When exposed to UV light, single crystals of the vinyl azides 3- azido-1-phenylpropenone (1a), 3-azido-1-(4-methoxyphenyl)propenone (1b), and 3-azido-1-(4-chlorophenyl)propenone (1c) exhibit dramatic mechanical effects by cracking or bending with the release of N2. Mechanistic studies using laser flash photolysis, supported by quantum mechanical calculations, show that each of the vinyl azides degrades through a vinylnitrene intermediate. However, despite having very similar crystal packing motifs, the three compounds exhibit distinct photomechanical responses in bulk crystals. While the crystals of 1a delaminate and release gaseous N2 indiscriminately under paraffin oil, the crystals of 1b and 1c visibly expand, bend, and fracture, mainly along specific crystallographic faces, before releasing N2. The photochemical analysis suggests that the observed expansion is due to internal pressure exerted by the gaseous product in the crystal lattices of these materials. Lattice energy calculations, supported by nanoindentation experiments, show significant differences in the respective lattice energies. The calculations identify critical features in the crystal structures of 1b and 1c where elastic energy accumulates during gas release, which correspond to the direction of the observed cracks. This study highlights the hitherto untapped potential of photochemical gas release to elicit a photomechanical response and motility of photoreactive molecular crystals.

Preparation method of isoxazole derivative

-

Paragraph 0054-0059, (2019/12/02)

The invention relates to a preparation method of an isoxazole derivative, which comprises the following steps of mixing an propargyl alcohol derivative, a halogen source, an acid and a solvent, and heating to react; adding the hydroxylamine into the react

Copper Photoredox Catalyzed A3’ Coupling of Arylamines, Terminal Alkynes, and Alcohols through a Hydrogen Atom Transfer Process

Sagadevan, Arunachalam,Pampana, V. Kishore Kumar,Hwang, Kuo Chu

supporting information, p. 3838 - 3842 (2019/02/26)

The first successful example of the three-component coupling of N-alkylanilines, terminal alkynes, and alcohols was achieved at room temperature by a visible-light-mediated copper-catalyzed photoredox hydrogen-atom transfer process. This method allows pre

A novel synthesis of 5-substituted isoxazoles from propargylic amines and N-hydroxyphthalimide

Zhang, Yicheng,Chen, Wei,Jia, Xueshun

supporting information, p. 2181 - 2183 (2018/05/08)

A mild and efficient method for the synthesis of 5-substituted isoxazoles through cyclization of propargylic amines with N-hydroxyphthalimide (NHPI) under metal-free conditions was developed.

Difluoromethylthiolation of Phenols and Related Compounds with a HF2CSO2Na/Ph2PCl/Me3SiCl System

Huang, Zhongyan,Matsubara, Okiya,Jia, Shichong,Tokunaga, Etsuko,Shibata, Norio

supporting information, p. 934 - 937 (2017/02/26)

A novel HF2CSO2Na/Ph2PCl/Me3SiCl system is disclosed for the late-stage direct difluoromethylthiolation of Csp2 and Csp3 nucleophiles. Difluoromethylthiolation of phenols and naphthols proceeded nicely under this system to regioselectively provide corresponding SCF2H compounds in good yields. Other substrates such as indoles, pyrroles, pyrazoles, enamines, ketones, and β-keto esters were also transformed to corresponding SCF2H products in good yields. The late-stage direct difluoromethylthiolation of a number of natural products and pharmaceutically attractive molecules was also achieved.

TEMPO-catalyzed synthesis of 5-substituted isoxazoles from propargylic ketones and TMSN3

He, Yan,Xie, Yu-Yang,Wang, Ying-Chun,Bin, Xiao-Min,Hu, Da-Chao,Wang, Heng-Shan,Pan, Ying-Ming

, p. 58988 - 58993 (2016/07/06)

A novel and efficient TEMPO-catalyzed synthesis of 5-substituted isoxazoles from propargylic ketones and TMSN3via a radical mechanism process is described. This methodology provides an easy access to a variety of useful 5-substituted isoxazoles

A novel synthesis of 1,2,4-oxadiazoles and isoxazoles

Kivrak, Arif,Zora, Metin

, p. 817 - 831 (2014/01/23)

A novel synthesis of 1,2,4-oxadiazoles and isoxazoles is described by utilizing the reactions between amidoximes and α,β-alkynic aldehydes and/or ketones. Conjugate addition products, obtained from amidoximes and α,β-alkynic aldehydes and/or ketones, afford 1,2,4-oxadiazoles and isoxazoles when treated with bases and acids, respectively. 1,2,4-Oxadiazoles can also be synthesized directly from amidoximes and α,β-alkynic aldehydes in a one-pot manner under basic conditions. The reactions are general for a variety of starting compounds and tolerate the presence of aryl, heteroaryl and alkyl groups.

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