N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide

• ChemBase ID: 100672
• Molecular Formular: C9H7ClF3NO
• Molecular Mass: 237.6061896
• Monoisotopic Mass: 237.01682619
• SMILES: N(c1c(cc(cc1)C(F)(F)F)Cl)C(=O)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C9H7ClF3NO/c1-5(15)14-8-3-2-6(4-7(8)10)9(11,12)13/h2-4H,1H3,(H,14,15)
• InChIKey: QRMZQPODCUCPQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide
• IUPAC Traditional name: N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide
• Synonyms: 2'-Chloro-4'-(trifluoromethyl)acetanilide 95+%; 2'-Chloro-4'-(trifluoromethyl)acetanilide; 2'-氯-4'-(三氟甲基)乙酰苯胺

Database IDs

• CAS Number: 247170-19-0
• MDL Number: MFCD01313231
• PubChem SID: 162087407
• PubChem CID: 2736671

CALCULATED PROPERTIES

• Acid pKa: 12.839094
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6928494
• LogD (pH = 7.4): 2.6928477
• Log P: 2.6928494
• Molar Refractivity: 51.6995 cm^3
• Polarizability: 18.435398 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131-135°C; 134-138°C

Safety Information

• Storage Warning: Irritant
• 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: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 96%