5-chloro-2-(trifluoromethyl)benzoic acid

• ChemBase ID: 7091
• Molecular Formular: C8H4ClF3O2
• Molecular Mass: 224.5643696
• Monoisotopic Mass: 223.98519171
• SMILES: c1(ccc(c(c1)C(=O)O)C(F)(F)F)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(=O)O)C(F)(F)F
• InChI: InChI=1S/C8H4ClF3O2/c9-4-1-2-6(8(10,11)12)5(3-4)7(13)14/h1-3H,(H,13,14)
• InChIKey: FWLFUSUVWNEKRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(trifluoromethyl)benzoic acid
• IUPAC Traditional name: 5-chloro-2-(trifluoromethyl)benzoic acid
• Synonyms: 5-Chloro-2-(trifluoromethyl)benzoic acid; 2-Carboxy-4-chlorobenzotrifluoride; 5-Chloro-2-(trifluoromethyl)benzoic acid; 5-氯-2-三氟甲)苯甲酸

Database IDs

• CAS Number: 654-98-8
• MDL Number: MFCD01631353
• PubChem SID: 160970398
• PubChem CID: 2773859

CALCULATED PROPERTIES

• Acid pKa: 2.938845
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5947464
• LogD (pH = 7.4): -0.36869428
• Log P: 3.112722
• Molar Refractivity: 44.0927 cm^3
• Polarizability: 16.044668 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84-87°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 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%; 97+%