4-bromo-2,2-diphenylbutanoic acid

• ChemBase ID: 10425
• Molecular Formular: C16H15BrO2
• Molecular Mass: 319.1931
• Monoisotopic Mass: 318.02554172
• SMILES: c1cccc(c1)C(c1ccccc1)(C(=O)O)CCBr
• Canonical SMILES: BrCCC(c1ccccc1)(c1ccccc1)C(=O)O
• InChI: 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)
• InChIKey: GFIYIIRFIODLLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2,2-diphenylbutanoic acid
• IUPAC Traditional name: 4-bromo-2,2-diphenylbutanoic acid
• Synonyms: α-(2-Bromoethyl)-α-phenyl-benzeneacetic Acid; 4-Bromo-2,2-diphenylbutanoic Acid; 4-Bromo-2,2-diphenylbutyric acid; 4-Bromo-2,2-diphenylbutyric acid; 4-溴-2,2-二苯基丁酸

Database IDs

• CAS Number: 37742-98-6
• EC Number: 253-648-3
• MDL Number: MFCD01321300
• PubChem SID: 24870920; 160973732
• PubChem CID: 2756959

CALCULATED PROPERTIES

• Acid pKa: 3.7278645
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6198905
• LogD (pH = 7.4): 1.0977441
• Log P: 4.3917756
• Molar Refractivity: 78.9798 cm^3
• Polarizability: 30.409029 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Beige Solid
• Melting Point: 130-132°C; 131 °C (dec.)(lit.); 133-138°C

Safety Information

• Storage Condition: Refrigerator
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: BrCH2CH2C(C6H5)2CO2H

DETAILS

Sigma Aldrich - 473626

Packaging
5 g in glass bottle