Benzoic Acid 2-Chloroethyl Ester - ≥98% , CAS No.939-55-9

CAS: 939-55-9 Cat. No.: B140414 Molecular Weight: 184.62 Beilstein Registry Number: 9(3)388 EC Number: 987-886-0

GRADE & PURITY ≥98%

Synonyms

UNII-JD23EKE6Q9 | AI3-19588 | JD23EKE6Q9 | SCHEMBL1594034 | ANPPGQUFDXLAGY-UHFFFAOYSA- | .BETA.-CHLOROETHYL BENZOATE | Ethanol, 2-chloro-, benzoate | AKOS005198580 | NSC 44612 | A844743 | FT-0633160 | B0068 | DTXSID30239866 | InChI=1/C9H9ClO2/c10-6-7-12-9

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

UNII-JD23EKE6Q9 | AI3-19588 | JD23EKE6Q9 | SCHEMBL1594034 | ANPPGQUFDXLAGY-UHFFFAOYSA- | .BETA.-CHLOROETHYL BENZOATE | Ethanol, 2-chloro-, benzoate | AKOS005198580 | NSC 44612 | A844743 | FT-0633160 | B0068 | DTXSID30239866 | InChI=1/C9H9ClO2/c10-6-7-12-9

Specifications & Purity

≥98%

Storage

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.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488186953
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488186953
• Canonical Smiles: C1=CC=C(C=C1)C(=O)OCCCl
• IUPAC Name: 2-chloroethyl benzoate
• InChIKey: ANPPGQUFDXLAGY-UHFFFAOYSA-N
• INCHI: 1S/C9H9ClO2/c10-6-7-12-9(11)8-4-2-1-3-5-8/h1-5H,6-7H2
• Isomeric SMILES: C1=CC=C(C=C1)C(=O)OCCCl
• Molecular Weight: 184.62
• Beilstein: 9(3)388
• Reaxy-Rn: 2045884
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2045884&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: Benzoyl derivatives Carboxylic acid esters Monocarboxylic acids and derivatives Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoate ester - Benzoyl - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organohalogen compound - Alkyl halide - Alkyl chloride - 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

• Sensitivity: Hygroscopic
• Refractive Index: 1.5285
• Boil Point(°C): 257 °C
• Melt Point(°C): 257°C
• Molecular Weight: 184.620 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• 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: 141.000
• 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