5-chloro-2-(trifluoromethyl)benzamide

• ChemBase ID: 7090
• Molecular Formular: C8H5ClF3NO
• Molecular Mass: 223.5796096
• Monoisotopic Mass: 223.00117613
• SMILES: c1(ccc(c(c1)C(=O)N)C(F)(F)F)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(=O)N)C(F)(F)F
• InChI: InChI=1S/C8H5ClF3NO/c9-4-1-2-6(8(10,11)12)5(3-4)7(13)14/h1-3H,(H2,13,14)
• InChIKey: GHXSHBPNICIQJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(trifluoromethyl)benzamide
• IUPAC Traditional name: 5-chloro-2-(trifluoromethyl)benzamide
• Synonyms: 5-Chloro-2-(trifluoromethyl)benzamide

Database IDs

• CAS Number: 654-94-4
• MDL Number: MFCD01631406
• PubChem SID: 160970397
• PubChem CID: 2773855

CALCULATED PROPERTIES

• Acid pKa: 13.293793
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3057792
• LogD (pH = 7.4): 2.3057797
• Log P: 2.3057792
• Molar Refractivity: 45.9149 cm^3
• Polarizability: 16.470259 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false