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3-Acetoxy-2-methylbenzoyl chloride - 97%, high purity , CAS No.167678-46-8
Basic Description
Synonyms
3-Acetoxy-2-methylbenzoyl Chloride | 167678-46-8 | 3-(Chlorocarbonyl)-2-methylphenyl Acetate | (3-carbonochloridoyl-2-methylphenyl) acetate | BENZOYL CHLORIDE, 3-(ACETYLOXY)-2-METHYL- | 3-(Chlorocarbonyl)-2-methylphenyl acetate; 3-Acetoxy-2-methylbenzoyl chloride | 3
Specifications & Purity
≥97%
Storage Temp
Store at 2-8°C,Argon charged
Shipped In
Wet ice
This product requires cold chain shipping. Ground and other economy services are not available.
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Phenol esters
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Phenol esters
Alternative Parents
Benzoic acids and derivatives Phenoxy compounds Benzoyl derivatives Toluenes Carboxylic acid esters Monocarboxylic acids and derivatives Acyl chlorides Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Phenol ester - Benzoic acid or derivatives - Benzoyl - Phenoxy compound - Toluene - Monocyclic benzene moiety - Carboxylic acid ester - Acyl halide - Acyl chloride - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Carbonyl group - Hydrocarbon derivative - Organic oxygen compound - Organooxygen compound - Organic oxide - Organohalogen compound - Organochloride - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Names and Identifiers
IUPAC Name
(3-carbonochloridoyl-2-methylphenyl) acetate
INCHI
InChI=1S/C10H9ClO3/c1-6-8(10(11)13)4-3-5-9(6)14-7(2)12/h3-5H,1-2H3
InChIKey
COLDUSGLGQXXEJ-UHFFFAOYSA-N
Smiles
CC1=C(C=CC=C1OC(=O)C)C(=O)Cl
Isomeric SMILES
CC1=C(C=CC=C1OC(=O)C)C(=O)Cl
UN Number
3261
Packing Group
II
Molecular Weight
212.63
Beilstein
8054543
Reaxy-Rn
8054543
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8054543&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Sensitivity
Hygroscopic
Molecular Weight
212.630 g/mol
XLogP3
2.500
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
3
Exact Mass
212.024 Da
Monoisotopic Mass
212.024 Da
Topological Polar Surface Area
43.400 Ų
Heavy Atom Count
14
Formal Charge
0
Complexity
240.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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B2221349