3-chloro-4-(trifluoromethyl)benzamide

• ChemBase ID: 296743
• Molecular Formular: C8H5ClF3NO
• Molecular Mass: 223.5796096
• Monoisotopic Mass: 223.00117613
• SMILES: c1cc(c(cc1C(=O)N)Cl)C(F)(F)F
• Canonical SMILES: NC(=O)c1ccc(c(c1)Cl)C(F)(F)F
• InChI: InChI=1S/C8H5ClF3NO/c9-6-3-4(7(13)14)1-2-5(6)8(10,11)12/h1-3H,(H2,13,14)
• InChIKey: CESRVVBRBOSGJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-(trifluoromethyl)benzamide
• IUPAC Traditional name: 3-chloro-4-(trifluoromethyl)benzamide
• Synonyms: 3-Chloro-4-(trifluoromethyl)benzamide, JRD; 3-氯-4-(三氟甲基)苯甲酰胺, JRD

Database IDs

• MDL Number: MFCD11519326
• PubChem SID: 180682274
• PubChem CID: 23512847

CALCULATED PROPERTIES

• Acid pKa: 13.889058
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3057787
• LogD (pH = 7.4): 2.3057795
• Log P: 2.3057792
• Molar Refractivity: 45.9149 cm^3
• Polarizability: 16.482027 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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