4-(4-bromophenyl)-2-(trifluoromethyl)butanoic acid

• ChemBase ID: 99693
• Molecular Formular: C11H10BrF3O2
• Molecular Mass: 311.0951096
• Monoisotopic Mass: 309.98162622
• SMILES: O=C(C(CCc1ccc(cc1)Br)C(F)(F)F)O
• Canonical SMILES: OC(=O)C(C(F)(F)F)CCc1ccc(cc1)Br
• InChI: InChI=1S/C11H10BrF3O2/c12-8-4-1-7(2-5-8)3-6-9(10(16)17)11(13,14)15/h1-2,4-5,9H,3,6H2,(H,16,17)
• InChIKey: PCMHAMVZYDCSMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-bromophenyl)-2-(trifluoromethyl)butanoic acid
• IUPAC Traditional name: 4-(4-bromophenyl)-2-(trifluoromethyl)butanoic acid
• Synonyms: 4-(4-Bromophenyl)-2-(trifluoromethyl)butanoic acid; 4-(4-Bromophenyl)-2-(trifluoromethyl)butanoic acid; 4-(4-溴苯基)-2-(三氟甲基)丁酸

Database IDs

• MDL Number: MFCD09265080
• PubChem SID: 24885241; 162085950
• PubChem CID: 16218288

CALCULATED PROPERTIES

• Acid pKa: 3.5314422
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2148714
• LogD (pH = 7.4): 0.8105577
• Log P: 4.1762977
• Molar Refractivity: 59.6974 cm^3
• Polarizability: 22.543303 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62-69 °C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C11H10BrF3O2

DETAILS

Sigma Aldrich - 674842

Packaging
250 mg in glass bottle