2-bromo-3-(trifluoromethyl)benzoic acid

• ChemBase ID: 98295
• Molecular Formular: C8H4BrF3O2
• Molecular Mass: 269.0153696
• Monoisotopic Mass: 267.93467603
• SMILES: O=C(c1c(c(ccc1)C(F)(F)F)Br)O
• Canonical SMILES: OC(=O)c1cccc(c1Br)C(F)(F)F
• InChI: InChI=1S/C8H4BrF3O2/c9-6-4(7(13)14)2-1-3-5(6)8(10,11)12/h1-3H,(H,13,14)
• InChIKey: FIMDBAHLQCCYJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3-(trifluoromethyl)benzoic acid
• IUPAC Traditional name: 2-bromo-3-(trifluoromethyl)benzoic acid
• Synonyms: 2-Bromo-3-(trifluoromethyl)benzoic acid; 2-Bromo-3-carboxybenzotrifluoride; 2-Bromo-3-(trifluoromethyl)benzoic acid 98%

Database IDs

• CAS Number: 177420-63-2
• MDL Number: MFCD08532493
• PubChem SID: 162084741
• PubChem CID: 15261012

CALCULATED PROPERTIES

• Acid pKa: 3.1110988
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.91709465
• LogD (pH = 7.4): -0.18238948
• Log P: 3.2774298
• Molar Refractivity: 46.9107 cm^3
• Polarizability: 17.24266 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143-145°C

Safety Information

• Storage Warning: Irritant/Light Sensitive

Product Information

• Purity: 95+%