2-[2-bromo-6-(trifluoromethyl)phenyl]acetic acid

• ChemBase ID: 98595
• Molecular Formular: C9H6BrF3O2
• Molecular Mass: 283.0419496
• Monoisotopic Mass: 281.95032609
• SMILES: Brc1c(c(ccc1)C(F)(F)F)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(Br)cccc1C(F)(F)F
• InChI: InChI=1S/C9H6BrF3O2/c10-7-3-1-2-6(9(11,12)13)5(7)4-8(14)15/h1-3H,4H2,(H,14,15)
• InChIKey: GSWIVMIRRKTEQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-bromo-6-(trifluoromethyl)phenyl]acetic acid
• IUPAC Traditional name: [2-bromo-6-(trifluoromethyl)phenyl]acetic acid
• Synonyms: 3-Bromo-3-(carboxymethyl)benzotrifluoride; 2-Bromo-6-(trifluoromethyl)phenylacetic acid 98%

Database IDs

• MDL Number: MFCD12026462
• PubChem SID: 162084994
• PubChem CID: 45933689

CALCULATED PROPERTIES

• Acid pKa: 3.0768745
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8655656
• LogD (pH = 7.4): -0.20712785
• Log P: 3.2575953
• Molar Refractivity: 50.9621 cm^3
• Polarizability: 19.005636 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150-151°C

Safety Information

• Storage Warning: Irritant