2-chloro-N-[(3-methoxyphenyl)methyl]acetamide

• ChemBase ID: 31174
• Molecular Formular: C10H12ClNO2
• Molecular Mass: 213.66078
• Monoisotopic Mass: 213.05565631
• SMILES: C(=O)(NCc1cc(OC)ccc1)CCl
• Canonical SMILES: ClCC(=O)NCc1cccc(c1)OC
• InChI: InChI=1S/C10H12ClNO2/c1-14-9-4-2-3-8(5-9)7-12-10(13)6-11/h2-5H,6-7H2,1H3,(H,12,13)
• InChIKey: JFXGGZWVOFOWRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[(3-methoxyphenyl)methyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[(3-methoxyphenyl)methyl]acetamide
• Synonyms: 2-Chloro-N-(3-methoxy-benzyl)-acetamide; 2-chloro-N-(3-methoxybenzyl)acetamide

Database IDs

• CAS Number: 40023-02-7
• MDL Number: MFCD06372763
• PubChem SID: 160994481
• PubChem CID: 4839545

CALCULATED PROPERTIES

• Acid pKa: 12.812733
• 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: 21.423607 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100 - 104°C
• Partition Coefficient: 1.752
• Hydrophobicity(logP): 1.482

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%