Methyl 3-bromo-2-chlorobenzoate - ≥95% , CAS No.871224-19-0

CAS: 871224-19-0 Cat. No.: M195451 Molecular Weight: 249.49 EC Number: 847-785-3

GRADE & PURITY ≥95%

Synonyms

Methyl 3-bromo-2-chlorobenzoate | TD1033 | FT-0707625 | Methyl3-bromo-2-chlorobenzoate | OWPJVOSLLKRKQJ-UHFFFAOYSA-N | MFCD18398720 | WJB22419 | DS-8089 | SCHEMBL2730695 | AKOS022178291

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Methyl 3-bromo-2-chlorobenzoate | TD1033 | FT-0707625 | Methyl3-bromo-2-chlorobenzoate | OWPJVOSLLKRKQJ-UHFFFAOYSA-N | MFCD18398720 | WJB22419 | DS-8089 | SCHEMBL2730695 | AKOS022178291

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488202100
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488202100
• Canonical Smiles: COC(=O)C1=C(C(=CC=C1)Br)Cl
• IUPAC Name: methyl 3-bromo-2-chlorobenzoate
• InChIKey: OWPJVOSLLKRKQJ-UHFFFAOYSA-N
• INCHI: 1S/C8H6BrClO2/c1-12-8(11)5-3-2-4-6(9)7(5)10/h2-4H,1H3
• Isomeric SMILES: COC(=O)C1=C(C(=CC=C1)Br)Cl
• Molecular Weight: 249.49
• Reaxy-Rn: 15418710
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15418710&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: 3-halobenzoic acids and derivatives 2-halobenzoic acids and derivatives Benzoyl derivatives Fatty acid esters Chlorobenzenes Bromobenzenes Vinylogous halides Methyl esters Enoate esters Vinyl chlorides Vinyl bromides Monocarboxylic acids and derivatives Chloroalkenes Bromoalkenes Organooxygen compounds Organochlorides Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Benzoate ester - Benzoyl - Halobenzene - Fatty acid ester - Chlorobenzene - Bromobenzene - Fatty acyl - Vinylogous halide - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Methyl ester - Carboxylic acid ester - Chloroalkene - Bromoalkene - Haloalkene - Vinyl halide - Vinyl chloride - Vinyl bromide - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organobromide - Organohalogen compound - 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: 249.490 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 247.924 Da
• Monoisotopic Mass: 247.924 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 174.000
• 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