2-[3-bromo-5-(trifluoromethyl)phenyl]acetic acid

• ChemBase ID: 68530
• Molecular Formular: C9H6BrF3O2
• Molecular Mass: 283.0419496
• Monoisotopic Mass: 281.95032609
• SMILES: C(=O)(Cc1cc(cc(c1)C(F)(F)F)Br)O
• Canonical SMILES: OC(=O)Cc1cc(Br)cc(c1)C(F)(F)F
• InChI: InChI=1S/C9H6BrF3O2/c10-7-2-5(3-8(14)15)1-6(4-7)9(11,12)13/h1-2,4H,3H2,(H,14,15)
• InChIKey: POLZAYSCKXDHKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-bromo-5-(trifluoromethyl)phenyl]acetic acid
• IUPAC Traditional name: [3-bromo-5-(trifluoromethyl)phenyl]acetic acid
• Synonyms: 3-Bromo-5-(trifluoromethyl)phenylacetic acid

Database IDs

• CAS Number: 1161362-01-1
• MDL Number: MFCD13194218
• PubChem SID: 162034261
• PubChem CID: 56923647

CALCULATED PROPERTIES

• Acid pKa: 3.1116092
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8977341
• LogD (pH = 7.4): -0.20214841
• Log P: 3.2575953
• Molar Refractivity: 50.9621 cm^3
• Polarizability: 19.004993 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%