3-chloro-4-(trifluoromethoxy)benzoic acid

• ChemBase ID: 93108
• Molecular Formular: C8H4ClF3O3
• Molecular Mass: 240.5637696
• Monoisotopic Mass: 239.98010633
• SMILES: O=C(c1cc(c(cc1)OC(F)(F)F)Cl)O
• Canonical SMILES: Clc1cc(ccc1OC(F)(F)F)C(=O)O
• InChI: InChI=1S/C8H4ClF3O3/c9-5-3-4(7(13)14)1-2-6(5)15-8(10,11)12/h1-3H,(H,13,14)
• InChIKey: QGVQWEOEEXGRSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-(trifluoromethoxy)benzoic acid
• IUPAC Traditional name: 3-chloro-4-(trifluoromethoxy)benzoic acid
• Synonyms: 4-Carboxy-2-chloro-alpha,alpha,alpha-trifluoroanisole; 3-Chloro-4-(trifluoromethoxy)benzoic acid 97%

Database IDs

• CAS Number: 158580-93-9
• MDL Number: MFCD01631556
• PubChem SID: 162079793
• PubChem CID: 2773845

CALCULATED PROPERTIES

• Acid pKa: 4.076467
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2297652
• LogD (pH = 7.4): 0.5524022
• Log P: 3.6659849
• Molar Refractivity: 41.1893 cm^3
• Polarizability: 16.874578 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108-110°C

Safety Information

• Storage Warning: Irritant