3-chloro-5-(trifluoromethyl)benzoic acid

• ChemBase ID: 98711
• Molecular Formular: C8H4ClF3O2
• Molecular Mass: 224.5643696
• Monoisotopic Mass: 223.98519171
• SMILES: O=C(c1cc(cc(c1)C(F)(F)F)Cl)O
• Canonical SMILES: Clc1cc(cc(c1)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C8H4ClF3O2/c9-6-2-4(7(13)14)1-5(3-6)8(10,11)12/h1-3H,(H,13,14)
• InChIKey: IDLOGBMWOUINGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-(trifluoromethyl)benzoic acid
• IUPAC Traditional name: 3-chloro-5-(trifluoromethyl)benzoic acid
• Synonyms: 3-Chloro-5-(trifluoromethyl)benzoic acid; 3-Carboxy-5-chlorobenzotrifluoride; 5-Chloro-alpha,alpha,alpha-trifluoro-m-toluic acid; 3-Chloro-5-(trifluoromethyl)benzoic acid; 3-氯-5-三氟甲基苯甲酸

Database IDs

• CAS Number: 53985-49-2
• MDL Number: MFCD04115846
• PubChem SID: 162085093
• PubChem CID: 3802362

CALCULATED PROPERTIES

• Acid pKa: 3.7624753
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3742769
• LogD (pH = 7.4): -0.16649228
• Log P: 3.112722
• Molar Refractivity: 44.0927 cm^3
• Polarizability: 16.045248 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98-101°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• 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: 97%