methyl 4-(2-chloroacetamido)benzoate

• ChemBase ID: 27034
• Molecular Formular: C10H10ClNO3
• Molecular Mass: 227.6443
• Monoisotopic Mass: 227.03492087
• SMILES: C(=O)(c1ccc(NC(=O)CCl)cc1)OC
• Canonical SMILES: ClCC(=O)Nc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C10H10ClNO3/c1-15-10(14)7-2-4-8(5-3-7)12-9(13)6-11/h2-5H,6H2,1H3,(H,12,13)
• InChIKey: UMSMQBDWLGSKCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(2-chloroacetamido)benzoate
• IUPAC Traditional name: methyl 4-(2-chloroacetamido)benzoate
• Synonyms: Methyl 4-[(chloroacetyl)amino]benzoate; methyl 4-(2-chloroacetamido)benzoate

Database IDs

• CAS Number: 82525-64-2
• MDL Number: MFCD00449384
• PubChem SID: 160990341
• PubChem CID: 236735

CALCULATED PROPERTIES

• Acid pKa: 12.799957
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7517769
• LogD (pH = 7.4): 1.7517753
• Log P: 1.7517769
• Molar Refractivity: 57.6995 cm^3
• Polarizability: 21.529968 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.212

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%