Methyl 3-bromo-2-hydroxy-5-phenylbenzoate , CAS No.1155261-80-5

CAS: 1155261-80-5 Cat. No.: M988674 Molecular Weight: 307.15 PubChem CID: 44140113

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC(=O)C1=C(C(=CC(=C1)C2=CC=CC=C2)Br)O
• IUPAC Name: methyl 3-bromo-2-hydroxy-5-phenylbenzoate
• InChIKey: NVEYPUXDUGVYHA-UHFFFAOYSA-N
• INCHI: 1S/C14H11BrO3/c1-18-14(17)11-7-10(8-12(15)13(11)16)9-5-3-2-4-6-9/h2-8,16H,1H3
• Isomeric SMILES: COC(=O)C1=C(C(=CC(=C1)C2=CC=CC=C2)Br)O
• PubChem CID: 44140113
• Molecular Weight: 307.15

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Brominated biphenyls
• Alternative Parents: o-Hydroxybenzoic acid esters Salicylic acid and derivatives 3-halobenzoic acids and derivatives O-bromophenols Benzoyl derivatives Bromobenzenes Aryl bromides Vinylogous acids Methyl esters Organooxygen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Brominated biphenyl - O-hydroxybenzoic acid ester - Benzoate ester - Salicylic acid or derivatives - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzoic acid or derivatives - Benzoyl - 2-halophenol - 2-bromophenol - Bromobenzene - Halobenzene - Phenol - Aryl bromide - Aryl halide - Vinylogous acid - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organohalogen compound - Organobromide - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as brominated biphenyls. These are organic compounds containing a biphenyl moiety substituted at one or more positions by a bromine atom.
• 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: 307.140 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 305.989 Da
• Monoisotopic Mass: 305.989 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 289.000
• 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