3-Bromo-4-hydroxyphenylacetic acid - ≥98% , CAS No.38692-80-7

CAS: 38692-80-7 Cat. No.: B489539 Molecular Weight: 231.04 EC Number: 254-089-8

GRADE & PURITY ≥98%

Synonyms

MFCD00016833 | 3-Bromo-4-hydroxyphenylacetic acid | (3-bromo-4-hydroxyphenyl)acetic acid | (3-Bromo-4-hydroxy-phenyl)-acetic acid | CK2069 | STL554284 | ACETIC ACID, (3-BROMO-4-HYDROXYPHENYL)- | EINECS 254-089-8 | DTXSID20191984 | AS-14525 | 2-(3-bromo-4-

Storage

Room temperature

Specifications

Synonyms

MFCD00016833 | 3-Bromo-4-hydroxyphenylacetic acid | (3-bromo-4-hydroxyphenyl)acetic acid | (3-Bromo-4-hydroxy-phenyl)-acetic acid | CK2069 | STL554284 | ACETIC ACID, (3-BROMO-4-HYDROXYPHENYL)- | EINECS 254-089-8 | DTXSID20191984 | AS-14525 | 2-(3-bromo-4-

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488193421
• Canonical Smiles: C1=CC(=C(C=C1CC(=O)O)Br)O
• IUPAC Name: 2-(3-bromo-4-hydroxyphenyl)acetic acid
• InChIKey: BFVCOQXPSXVGPS-UHFFFAOYSA-N
• INCHI: 1S/C8H7BrO3/c9-6-3-5(4-8(11)12)1-2-7(6)10/h1-3,10H,4H2,(H,11,12)
• Isomeric SMILES: C1=CC(=C(C=C1CC(=O)O)Br)O
• Molecular Weight: 231.04
• Reaxy-Rn: 3258184
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3258184&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenols
      • Subclass Halophenols
        • Level5 Bromophenols
          • Level6 O-bromophenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: Halophenols
• Intermediate Tree Nodes: Bromophenols
• Direct Parent: O-bromophenols
• Alternative Parents: Bromobenzenes 1-hydroxy-2-unsubstituted benzenoids Aryl bromides Monocarboxylic acids and derivatives Carboxylic acids Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 2-bromophenol - 1-hydroxy-2-unsubstituted benzenoid - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxygen compound - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organobromide - Organic oxide - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as o-bromophenols. These are bromophenols carrying a iodine at the C2 position of the benzene ring.
• 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

• Flash Point(°C): 174℃
• Boil Point(°C): 364℃
• Melt Point(°C): 105-107℃
• Molecular Weight: 231.040 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 229.958 Da
• Monoisotopic Mass: 229.958 Da
• Topological Polar Surface Area: 57.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 172.000
• 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