2-[4-bromo-3-(trifluoromethyl)phenyl]acetic acid

• ChemBase ID: 100578
• Molecular Formular: C9H6BrF3O2
• Molecular Mass: 283.0419496
• Monoisotopic Mass: 281.95032609
• SMILES: O=C(Cc1cc(c(cc1)Br)C(F)(F)F)O
• Canonical SMILES: OC(=O)Cc1ccc(c(c1)C(F)(F)F)Br
• InChI: InChI=1S/C9H6BrF3O2/c10-7-2-1-5(4-8(14)15)3-6(7)9(11,12)13/h1-3H,4H2,(H,14,15)
• InChIKey: XHELBVCWQUJGRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-bromo-3-(trifluoromethyl)phenyl]acetic acid
• IUPAC Traditional name: [4-bromo-3-(trifluoromethyl)phenyl]acetic acid
• Synonyms: 2-Bromo-5-(carboxymethyl)benzotrifluoride; 4-Bromo-3-(trifluoromethyl)phenylacetic acid

Database IDs

• MDL Number: MFCD08532504
• PubChem SID: 162087800
• PubChem CID: 26986360

CALCULATED PROPERTIES

• Acid pKa: 3.1338944
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9184596
• LogD (pH = 7.4): -0.19877015
• Log P: 3.2575953
• Molar Refractivity: 50.9621 cm^3
• Polarizability: 19.006285 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Light Sensitive