N-(4-chloro-2-methylphenyl)acetamide

• ChemBase ID: 73912
• Molecular Formular: C9H10ClNO
• Molecular Mass: 183.6348
• Monoisotopic Mass: 183.04509163
• SMILES: N(c1c(cc(cc1)Cl)C)C(=O)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1C)Cl
• InChI: InChI=1S/C9H10ClNO/c1-6-5-8(10)3-4-9(6)11-7(2)12/h3-5H,1-2H3,(H,11,12)
• InChIKey: WMHHXYOPEQARIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-chloro-2-methylphenyl)acetamide
• IUPAC Traditional name: N-(4-chloro-2-methylphenyl)acetamide
• Synonyms: 4-Chloro-2-methylacetanilide 95%; 4'-Chloro-2'-methylacetanilide; N-(4-chloro-2-methylphenyl)acetamide; 4'-氯-2'-甲基乙酰苯胺

Database IDs

• CAS Number: 5202-86-8
• EC Number: 225-991-9
• MDL Number: MFCD00027399
• Beilstein Number: 2087943
• PubChem SID: 162038831
• PubChem CID: 78877

CALCULATED PROPERTIES

• Acid pKa: 14.478931
• 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: 18.841763 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136-138°C; 139-140°C

Safety Information

• Storage Warning: Harmful
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301
• GHS Precautionary statements: P264-P270-P301+P310-P321-P405-P501A

Product Information

• Purity: 97%; 98%