4-[(Chlorocarbonyl)oxy]benzoic acid methyl ester - ≥98% , CAS No.31140-40-6

CAS: 31140-40-6 Cat. No.: M300735 Molecular Weight: 214.6 EC Number: 250-483-9

GRADE & PURITY ≥98%

Synonyms

DTXSID90185072 | methyl 4-[(chlorocarbonyl)oxy]benzoate | BBL103160 | AKOS005257015 | methyl 4-(chlorocarbonyloxy)benzoate | Methyl 4-((chlorocarbonyl)oxy)benzoate | Methyl4-((chlorocarbonyl)oxy)benzoate | SCHEMBL153727 | 4-(methoxycarbonyl)phenyl chlorof

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

DTXSID90185072 | methyl 4-[(chlorocarbonyl)oxy]benzoate | BBL103160 | AKOS005257015 | methyl 4-(chlorocarbonyloxy)benzoate | Methyl 4-((chlorocarbonyl)oxy)benzoate | Methyl4-((chlorocarbonyl)oxy)benzoate | SCHEMBL153727 | 4-(methoxycarbonyl)phenyl chlorof

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC(=O)C1=CC=C(C=C1)OC(=O)Cl
• IUPAC Name: methyl 4-carbonochloridoyloxybenzoate
• InChIKey: PPVBQEZMYRAXPV-UHFFFAOYSA-N
• INCHI: 1S/C9H7ClO4/c1-13-8(11)6-2-4-7(5-3-6)14-9(10)12/h2-5H,1H3
• Isomeric SMILES: COC(=O)C1=CC=C(C=C1)OC(=O)Cl
• Molecular Weight: 214.6
• Reaxy-Rn: 2111107
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2111107&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: Phenoxy compounds Benzoyl derivatives Methyl esters Organic carbonic acids and derivatives Monocarboxylic acids and derivatives Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoate ester - Phenoxy compound - Benzoyl - Methyl ester - Carboxylic acid ester - Carbonic acid derivative - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic oxygen compound - Organohalogen compound - Organochloride - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• 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

• Molecular Weight: 214.600 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 214.003 Da
• Monoisotopic Mass: 214.003 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 221.000
• 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