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

• ChemBase ID: 98580
• Molecular Formular: C9H6BrF3O2
• Molecular Mass: 283.0419496
• Monoisotopic Mass: 281.95032609
• SMILES: Brc1c(ccc(c1)C(F)(F)F)CC(=O)O
• Canonical SMILES: OC(=O)Cc1ccc(cc1Br)C(F)(F)F
• InChI: InChI=1S/C9H6BrF3O2/c10-7-4-6(9(11,12)13)2-1-5(7)3-8(14)15/h1-2,4H,3H2,(H,14,15)
• InChIKey: VZOPDTMYQJUIIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03094305
• PubChem SID: 162084983
• PubChem CID: 2778431

CALCULATED PROPERTIES

• Acid pKa: 3.0770695
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.86574566
• LogD (pH = 7.4): -0.20710085
• Log P: 3.2575953
• Molar Refractivity: 50.9621 cm^3
• Polarizability: 19.005629 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant