N-(2-chlorophenyl)-N-methylacetamide

• ChemBase ID: 73679
• Molecular Formular: C9H10ClNO
• Molecular Mass: 183.6348
• Monoisotopic Mass: 183.04509163
• SMILES: N(c1c(cccc1)Cl)(C)C(=O)C
• Canonical SMILES: CC(=O)N(c1ccccc1Cl)C
• InChI: InChI=1S/C9H10ClNO/c1-7(12)11(2)9-6-4-3-5-8(9)10/h3-6H,1-2H3
• InChIKey: SHWDMQXUSIUGJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chlorophenyl)-N-methylacetamide
• IUPAC Traditional name: N-(2-chlorophenyl)-N-methylacetamide
• Synonyms: N-(2-Chlorophenyl)-N-methylacetamide; 2'-Chloro-N-methylacetanilide; N-Acetyl-N-methyl-2-chloroaniline; 2'-氯-N-甲基乙酰苯胺

Database IDs

• CAS Number: 74585-34-5
• MDL Number: MFCD01313707
• PubChem SID: 162038598
• PubChem CID: 2735253

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6790669
• LogD (pH = 7.4): 1.6790669
• Log P: 1.6790669
• Molar Refractivity: 48.8417 cm^3
• Polarizability: 18.93249 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 84-86°C/0.7mm

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: 97%