3-[(2-chloroacetamido)methyl]-4-methylbenzoic acid

• ChemBase ID: 312578
• Molecular Formular: C11H12ClNO3
• Molecular Mass: 241.67088
• Monoisotopic Mass: 241.05057093
• SMILES: C(=O)(c1cc(c(cc1)C)CNC(=O)CCl)O
• Canonical SMILES: Cc1ccc(cc1CNC(=O)CCl)C(=O)O
• InChI: InChI=1S/C11H12ClNO3/c1-7-2-3-8(11(15)16)4-9(7)6-13-10(14)5-12/h2-4H,5-6H2,1H3,(H,13,14)(H,15,16)
• InChIKey: VYZGEFRTMAUBAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-chloroacetamido)methyl]-4-methylbenzoic acid
• IUPAC Traditional name: 3-[(2-chloroacetamido)methyl]-4-methylbenzoic acid
• Synonyms: 3-{[(chloroacetyl)amino]methyl}-4-methylbenzoic acid

Database IDs

• CAS Number: 727673-69-0
• MDL Number: MFCD05860657

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.3315883
• LogD (pH = 7.4): -1.3897648
• Log P: 1.626209
• Molar Refractivity: 61.0258 cm^3
• Polarizability: 23.051046 Å^3
• Polar Surface Area: 66.4 Å^2