4-Bromo-2，2-diphenylbutyric Acid - ≥98% , CAS No.37742-98-6

CAS: 37742-98-6 Cat. No.: B134642 Molecular Weight: 319.2 EC Number: 253-648-3

GRADE & PURITY ≥98%

Synonyms

SR-01000944698-1 | UNII-NA0ATV0SQD | FT-0617728 | FT-0660926 | AC-13030 | Benzeneacetic acid, a-(2-bromoethyl)-a-phenyl- | W-106518 | MFCD01321300 | A823850 | SCHEMBL395172 | BBL103969 | 4-Bromo-2,2-diphenylbutyric acid | 4-bromo-2,2-diphenyl-butyric acid

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

SR-01000944698-1 | UNII-NA0ATV0SQD | FT-0617728 | FT-0660926 | AC-13030 | Benzeneacetic acid, a-(2-bromoethyl)-a-phenyl- | W-106518 | MFCD01321300 | A823850 | SCHEMBL395172 | BBL103969 | 4-Bromo-2, 2-diphenylbutyric acid | 4-bromo-2, 2-diphenyl-butyric acid

Specifications & Purity

≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)C(CCBr)(C2=CC=CC=C2)C(=O)O
• IUPAC Name: 4-bromo-2,2-diphenylbutanoic acid
• InChIKey: GFIYIIRFIODLLU-UHFFFAOYSA-N
• INCHI: 1S/C16H15BrO2/c17-12-11-16(15(18)19,13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,18,19)
• Isomeric SMILES: C1=CC=C(C=C1)C(CCBr)(C2=CC=CC=C2)C(=O)O
• Molecular Weight: 319.2
• Reaxy-Rn: 2127300
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2127300&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Halogenated fatty acids Monocarboxylic acids and derivatives Carboxylic acids Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl bromides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylmethane - Halogenated fatty acid - Fatty acyl - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organohalogen compound - Organic oxide - Organic oxygen compound - Alkyl halide - Alkyl bromide - Carbonyl group - Organobromide - Organooxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
• 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

• Melt Point(°C): 127 °C(dec.)
• Molecular Weight: 319.190 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 318.026 Da
• Monoisotopic Mass: 318.026 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 273.000
• 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