4-bromo-2-(trifluoromethoxy)benzoic acid

• ChemBase ID: 53667
• Molecular Formular: C8H4BrF3O3
• Molecular Mass: 285.0147696
• Monoisotopic Mass: 283.92959065
• SMILES: C(=O)(c1c(cc(cc1)Br)OC(F)(F)F)O
• Canonical SMILES: OC(=O)c1ccc(cc1OC(F)(F)F)Br
• InChI: InChI=1S/C8H4BrF3O3/c9-4-1-2-5(7(13)14)6(3-4)15-8(10,11)12/h1-3H,(H,13,14)
• InChIKey: LMFGPGVCUFRLQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-(trifluoromethoxy)benzoic acid
• IUPAC Traditional name: 4-bromo-2-(trifluoromethoxy)benzoic acid
• Synonyms: 4-Bromo-2-(trifluoromethoxy)benzoic acid

Database IDs

• CAS Number: 509142-48-7
• MDL Number: MFCD12546979
• PubChem SID: 162058430
• PubChem CID: 16665572

CALCULATED PROPERTIES

• Acid pKa: 3.4858608
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.825429
• LogD (pH = 7.4): 0.45113292
• Log P: 3.830693
• Molar Refractivity: 44.0073 cm^3
• Polarizability: 18.06249 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91-94°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%; 98%