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

• ChemBase ID: 27080
• Molecular Formular: C10H12ClNO2
• Molecular Mass: 213.66078
• Monoisotopic Mass: 213.05565631
• SMILES: C(=O)(NCc1ccc(cc1)OC)CCl
• Canonical SMILES: ClCC(=O)NCc1ccc(cc1)OC
• InChI: InChI=1S/C10H12ClNO2/c1-14-9-4-2-8(3-5-9)7-12-10(13)6-11/h2-5H,6-7H2,1H3,(H,12,13)
• InChIKey: JXYSFUCPCITQLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[(4-methoxyphenyl)methyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[(4-methoxyphenyl)methyl]acetamide
• Synonyms: 2-Chloro-N-(4-methoxybenzyl)acetamide; 2-Chloro-N-(4-methoxybenzyl)acetamide; N-(Chloroacetyl)-4-methoxybenzylamine; 2-Chloro-N-(4-methoxy-benzyl)-acetamide

Database IDs

• CAS Number: 81494-05-5
• MDL Number: MFCD02668858
• PubChem SID: 160990387
• PubChem CID: 2404833

CALCULATED PROPERTIES

• Acid pKa: 12.812398
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2975334
• LogD (pH = 7.4): 1.297532
• Log P: 1.2975334
• Molar Refractivity: 55.1916 cm^3
• Polarizability: 21.423576 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 105°C
• Hydrophobicity(logP): 1.482

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%