4-chloro-3-(trifluoromethoxy)benzoic acid

• ChemBase ID: 287767
• Molecular Formular: C8H4ClF3O3
• Molecular Mass: 240.5637696
• Monoisotopic Mass: 239.98010633
• SMILES: O=C(O)c1ccc(Cl)c(OC(F)(F)F)c1
• Canonical SMILES: Clc1ccc(cc1OC(F)(F)F)C(=O)O
• InChI: InChI=1S/C8H4ClF3O3/c9-5-2-1-4(7(13)14)3-6(5)15-8(10,11)12/h1-3H,(H,13,14)
• InChIKey: GTBBHPFHWDVWMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-(trifluoromethoxy)benzoic acid
• IUPAC Traditional name: 4-chloro-3-(trifluoromethoxy)benzoic acid
• Synonyms: 4-Chloro-3-(trifluoromethoxy)benzoic acid; 4-Chloro-3-(trifluoromethoxy)benzoic acid; 4-氯-3-三氟甲氧基苯甲酸

Database IDs

• CAS Number: 886500-50-1
• EC Number: None
• MDL Number: MFCD06660238
• PubChem SID: 180673298
• PubChem CID: 17750688

CALCULATED PROPERTIES

• Acid pKa: 3.853295
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0152442
• LogD (pH = 7.4): 0.42889094
• Log P: 3.6659849
• Molar Refractivity: 41.1893 cm^3
• Polarizability: 16.877415 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95+%; 97%