2,6-dichloro-4-(trifluoromethyl)benzamide

• ChemBase ID: 94909
• Molecular Formular: C8H4Cl2F3NO
• Molecular Mass: 258.0246696
• Monoisotopic Mass: 256.96220377
• SMILES: Clc1c(c(cc(c1)C(F)(F)F)Cl)C(=O)N
• Canonical SMILES: NC(=O)c1c(Cl)cc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C8H4Cl2F3NO/c9-4-1-3(8(11,12)13)2-5(10)6(4)7(14)15/h1-2H,(H2,14,15)
• InChIKey: OWAIJGGUONLHEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-4-(trifluoromethyl)benzamide
• IUPAC Traditional name: 2,6-dichloro-4-(trifluoromethyl)benzamide
• Synonyms: 2,6-Dichloro-4-(trifluoromethyl)benzamide 97%

Database IDs

• CAS Number: 157021-70-0
• MDL Number: MFCD00221017
• PubChem SID: 162081563
• PubChem CID: 2736867

CALCULATED PROPERTIES

• Acid pKa: 11.907468
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9098241
• LogD (pH = 7.4): 2.909836
• Log P: 2.909824
• Molar Refractivity: 50.7197 cm^3
• Polarizability: 18.513939 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166-169°C

Safety Information

• Storage Warning: Irritant