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

• ChemBase ID: 26923
• Molecular Formular: C9H10ClNO2
• Molecular Mass: 199.6342
• Monoisotopic Mass: 199.04000625
• SMILES: C(=O)(Nc1ccc(cc1)OC)CCl
• Canonical SMILES: ClCC(=O)Nc1ccc(cc1)OC
• InChI: InChI=1S/C9H10ClNO2/c1-13-8-4-2-7(3-5-8)11-9(12)6-10/h2-5H,6H2,1H3,(H,11,12)
• InChIKey: RLUUKMWWYRMCPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(4-methoxyphenyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(4-methoxyphenyl)acetamide
• Synonyms: 2-Chloro-N-(4-methoxyphenyl)acetamide; 2-Chloro-N-(4-methoxyphenyl)acetamide; 4-[(Chloroacetyl)amino]anisole; N-(Chloroacetyl)-4-methoxyaniline

Database IDs

• CAS Number: 22303-36-2
• MDL Number: MFCD00018907
• PubChem SID: 160990230
• PubChem CID: 31123

CALCULATED PROPERTIES

• Acid pKa: 13.967534
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5906287
• LogD (pH = 7.4): 1.5906286
• Log P: 1.5906287
• Molar Refractivity: 52.1374 cm^3
• Polarizability: 19.58373 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 122 °C; 121-122°C
• Hydrophobicity(logP): 1.849

Safety Information

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

Product Information

• Purity: >95%; 95%