2-bromo-3-(trifluoromethoxy)benzoic acid

• ChemBase ID: 98566
• Molecular Formular: C8H4BrF3O3
• Molecular Mass: 285.0147696
• Monoisotopic Mass: 283.92959065
• SMILES: O(c1c(c(ccc1)C(=O)O)Br)C(F)(F)F
• Canonical SMILES: OC(=O)c1cccc(c1Br)OC(F)(F)F
• InChI: InChI=1S/C8H4BrF3O3/c9-6-4(7(13)14)2-1-3-5(6)15-8(10,11)12/h1-3H,(H,13,14)
• InChIKey: UKHNIKRLAWTOLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3-(trifluoromethoxy)benzoic acid
• IUPAC Traditional name: 2-bromo-3-(trifluoromethoxy)benzoic acid
• Synonyms: 2-Bromo-3-carboxy-alpha,alpha,alpha-trifluoroanisole; 2-Bromo-3-(trifluoromethoxy)benzoic acid

Database IDs

• MDL Number: MFCD12026457
• PubChem SID: 162084971
• PubChem CID: 45933685

CALCULATED PROPERTIES

• Acid pKa: 2.9802396
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3501413
• LogD (pH = 7.4): 0.353802
• Log P: 3.830693
• Molar Refractivity: 44.0073 cm^3
• Polarizability: 18.06919 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90-93°C

Safety Information

• Storage Warning: Irritant