2-bromo-5-(trifluoromethyl)benzoic acid

• ChemBase ID: 19144
• Molecular Formular: C8H4BrF3O2
• Molecular Mass: 269.0153696
• Monoisotopic Mass: 267.93467603
• SMILES: C(=O)(c1c(ccc(c1)C(F)(F)F)Br)O
• Canonical SMILES: OC(=O)c1cc(ccc1Br)C(F)(F)F
• InChI: InChI=1S/C8H4BrF3O2/c9-6-2-1-4(8(10,11)12)3-5(6)7(13)14/h1-3H,(H,13,14)
• InChIKey: REBQGRPKXYIJDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-(trifluoromethyl)benzoic acid
• IUPAC Traditional name: 2-bromo-5-(trifluoromethyl)benzoic acid
• Synonyms: 2-Bromo-5-(trifluoromethyl)benzoic acid

Database IDs

• CAS Number: 1483-56-3
• MDL Number: MFCD06208253
• PubChem SID: 160982451
• PubChem CID: 15261013

CALCULATED PROPERTIES

• Acid pKa: 3.115652
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9213238
• LogD (pH = 7.4): -0.18171181
• Log P: 3.2774298
• Molar Refractivity: 46.9107 cm^3
• Polarizability: 17.241331 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.187

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%