3-bromo-5-(trifluoromethyl)benzoic acid

• ChemBase ID: 18435
• Molecular Formular: C8H4BrF3O2
• Molecular Mass: 269.0153696
• Monoisotopic Mass: 267.93467603
• SMILES: C(=O)(c1cc(cc(c1)C(F)(F)F)Br)O
• Canonical SMILES: Brc1cc(cc(c1)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C8H4BrF3O2/c9-6-2-4(7(13)14)1-5(3-6)8(10,11)12/h1-3H,(H,13,14)
• InChIKey: AMZBKZQMAZWIJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-(trifluoromethyl)benzoic acid
• IUPAC Traditional name: 3-bromo-5-(trifluoromethyl)benzoic acid
• Synonyms: 3-Bromo-5-(trifluoromethyl)benzoic acid

Database IDs

• CAS Number: 328-67-6
• MDL Number: MFCD03412186
• PubChem SID: 160981742
• PubChem CID: 11086788

CALCULATED PROPERTIES

• Acid pKa: 3.8003657
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5755874
• LogD (pH = 7.4): 0.015215183
• Log P: 3.2774298
• Molar Refractivity: 46.9107 cm^3
• Polarizability: 17.238873 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133-135°C
• Flash Point: >110°C
• Hydrophobicity(logP): 3.837

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive
• TSCA Listed: false

Product Information

• Purity: 95%; 98%