Methyl (3-Chlorophenyl)acetate - ≥98%(GC) , CAS No.53088-68-9

CAS: 53088-68-9 Cat. No.: M158177 Molecular Weight: 184.62 EC Number: 816-150-2

GRADE & PURITY ≥98%(GC)

Synonyms

m-Chloro Phenylacetic Acid Methyl Ester | FT-0640129 | Methyl(3-Chlorophenyl)acetate | Phenylacetic acid, 3-chloro, methyl ester | Benzeneacetic acid, 3-chloro-, methyl ester | AKOS011794241 | M2142 | Methyl 2-(m-chlorophenyl)acetate | SY053038 | AS-12072

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

m-Chloro Phenylacetic Acid Methyl Ester | FT-0640129 | Methyl(3-Chlorophenyl)acetate | Phenylacetic acid, 3-chloro, methyl ester | Benzeneacetic acid, 3-chloro-, methyl ester | AKOS011794241 | M2142 | Methyl 2-(m-chlorophenyl)acetate | SY053038 | AS-12072

Specifications & Purity

≥98%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Canonical Smiles: COC(=O)CC1=CC(=CC=C1)Cl
• IUPAC Name: methyl 2-(3-chlorophenyl)acetate
• InChIKey: HTBBVKFFDDQVER-UHFFFAOYSA-N
• INCHI: 1S/C9H9ClO2/c1-12-9(11)6-7-3-2-4-8(10)5-7/h2-5H,6H2,1H3
• Isomeric SMILES: COC(=O)CC1=CC(=CC=C1)Cl
• Molecular Weight: 184.62
• Reaxy-Rn: 2575211
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2575211&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Halobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Chlorobenzenes
• Alternative Parents: Aryl chlorides Methyl esters Monocarboxylic acids and derivatives Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Chlorobenzene - Aryl halide - Aryl chloride - Methyl ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organohalogen compound - Carbonyl group - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as chlorobenzenes. These are compounds containing one or more chlorine atoms attached to a benzene moiety.
• 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.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Refractive Index: 1.52
• Flash Point(°C): 109 °C
• Molecular Weight: 184.620 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 184.029 Da
• Monoisotopic Mass: 184.029 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 159.000
• 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