2-chloro-N-[(4-methylphenyl)methyl]acetamide

• ChemBase ID: 27053
• Molecular Formular: C10H12ClNO
• Molecular Mass: 197.66138
• Monoisotopic Mass: 197.06074169
• SMILES: C(=O)(NCc1ccc(cc1)C)CCl
• Canonical SMILES: ClCC(=O)NCc1ccc(cc1)C
• InChI: InChI=1S/C10H12ClNO/c1-8-2-4-9(5-3-8)7-12-10(13)6-11/h2-5H,6-7H2,1H3,(H,12,13)
• InChIKey: QCIRGXWKIPTSIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[(4-methylphenyl)methyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[(4-methylphenyl)methyl]acetamide
• Synonyms: 2-Chloro-N-(4-methylbenzyl)acetamide; 2-chloro-N-[(4-methylphenyl)methyl]acetamide

Database IDs

• CAS Number: 70110-30-4
• MDL Number: MFCD03030355
• PubChem SID: 160990360
• PubChem CID: 2384456

CALCULATED PROPERTIES

• Acid pKa: 13.204889
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.968626
• LogD (pH = 7.4): 1.9686254
• Log P: 1.968626
• Molar Refractivity: 53.7696 cm^3
• Polarizability: 20.64595 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C
• Hydrophobicity(logP): 2.062

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%