4-[(2-chloroacetamido)methyl]benzoic acid

• ChemBase ID: 233867
• Molecular Formular: C10H10ClNO3
• Molecular Mass: 227.6443
• Monoisotopic Mass: 227.03492087
• SMILES: C(=O)(c1ccc(CNC(=O)CCl)cc1)O
• Canonical SMILES: ClCC(=O)NCc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C10H10ClNO3/c11-5-9(13)12-6-7-1-3-8(4-2-7)10(14)15/h1-4H,5-6H2,(H,12,13)(H,14,15)
• InChIKey: VZLSDUUGXHOISG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-chloroacetamido)methyl]benzoic acid
• IUPAC Traditional name: 4-[(2-chloroacetamido)methyl]benzoic acid
• Synonyms: 4-{[(chloroacetyl)amino]methyl}benzoic acid

Database IDs

• MDL Number: MFCD05263191
• PubChem SID: 164289777
• PubChem CID: 2113366

CALCULATED PROPERTIES

• Acid pKa: 4.0652285
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.33417866
• LogD (pH = 7.4): -2.0076838
• Log P: 1.1127876
• Molar Refractivity: 55.9846 cm^3
• Polarizability: 21.299582 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217 - 219°C
• Hydrophobicity(logP): 1.306

Product Information

• Purity: 95%