2,6-dichloro-3-(trifluoromethyl)benzamide

• ChemBase ID: 296976
• Molecular Formular: C8H4Cl2F3NO
• Molecular Mass: 258.0246696
• Monoisotopic Mass: 256.96220377
• SMILES: c1cc(c(c(c1C(F)(F)F)Cl)C(=O)N)Cl
• Canonical SMILES: NC(=O)c1c(Cl)ccc(c1Cl)C(F)(F)F
• InChI: InChI=1S/C8H4Cl2F3NO/c9-4-2-1-3(8(11,12)13)6(10)5(4)7(14)15/h1-2H,(H2,14,15)
• InChIKey: SMZRNGXBRSLTJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-3-(trifluoromethyl)benzamide
• IUPAC Traditional name: 2,6-dichloro-3-(trifluoromethyl)benzamide
• Synonyms: 2,6-Dichloro-3-(trifluoromethyl)benzamide, JRD; 2,6-二氯-3-(三氟甲基)苯甲酰胺, JRD

Database IDs

• MDL Number: MFCD11519346
• PubChem SID: 180682507
• PubChem CID: 57364829

CALCULATED PROPERTIES

• Acid pKa: 11.784403
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9098241
• LogD (pH = 7.4): 2.9098399
• Log P: 2.909824
• Molar Refractivity: 50.7197 cm^3
• Polarizability: 18.522959 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
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 97%