3-bromo-4-(trifluoromethoxy)benzoic acid

• ChemBase ID: 97837
• Molecular Formular: C8H4BrF3O3
• Molecular Mass: 285.0147696
• Monoisotopic Mass: 283.92959065
• SMILES: OC(=O)c1cc(c(cc1)OC(F)(F)F)Br
• Canonical SMILES: Brc1cc(ccc1OC(F)(F)F)C(=O)O
• InChI: InChI=1S/C8H4BrF3O3/c9-5-3-4(7(13)14)1-2-6(5)15-8(10,11)12/h1-3H,(H,13,14)
• InChIKey: FZZJKGGHTKIIIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-(trifluoromethoxy)benzoic acid
• IUPAC Traditional name: 3-bromo-4-(trifluoromethoxy)benzoic acid
• Synonyms: 2-Bromo-4-carboxy-alpha,alpha,alpha-trifluoroanisole; 3-Bromo-4-(trifluoromethoxy)benzoic acid 98%

Database IDs

• CAS Number: 85373-96-2
• PubChem SID: 162084375
• PubChem CID: 20274091

CALCULATED PROPERTIES

• Acid pKa: 4.105621
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4223135
• LogD (pH = 7.4): 0.7352957
• Log P: 3.830693
• Molar Refractivity: 44.0073 cm^3
• Polarizability: 18.066355 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126.5-126.7°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive