N-(3-chloro-4-methylphenyl)acetamide

• ChemBase ID: 87029
• Molecular Formular: C9H10ClNO
• Molecular Mass: 183.6348
• Monoisotopic Mass: 183.04509163
• SMILES: N(c1cc(c(cc1)C)Cl)C(=O)C
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)Cl)C
• InChI: InChI=1S/C9H10ClNO/c1-6-3-4-8(5-9(6)10)11-7(2)12/h3-5H,1-2H3,(H,11,12)
• InChIKey: IGLVCWPPISIXPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chloro-4-methylphenyl)acetamide
• IUPAC Traditional name: 3-chloro-4-methylacetanilide
• Synonyms: N1-(3-chloro-4-methylphenyl)acetamide; 3'-Chloro-4'-methylacetanilide; N-(3-chloro-4-methylphenyl)acetamide; 3-氟-4-甲基乙酰苯胺

Database IDs

• CAS Number: 7149-79-3
• EC Number: 230-483-5
• MDL Number: MFCD00032582
• PubChem SID: 162074145
• PubChem CID: 23537

CALCULATED PROPERTIES

• Acid pKa: 14.410766
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3284223
• LogD (pH = 7.4): 2.3284223
• Log P: 2.3284223
• Molar Refractivity: 50.767 cm^3
• Polarizability: 18.8447 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102-105°C
• Hydrophobicity(logP): 2.631

Safety Information

• RTECS: AN3325000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%; 98%