methyl 2-(2-chloroacetamido)benzoate

• ChemBase ID: 34743
• Molecular Formular: C10H10ClNO3
• Molecular Mass: 227.6443
• Monoisotopic Mass: 227.03492087
• SMILES: c1(c(NC(=O)CCl)cccc1)C(=O)OC
• Canonical SMILES: ClCC(=O)Nc1ccccc1C(=O)OC
• InChI: InChI=1S/C10H10ClNO3/c1-15-10(14)7-4-2-3-5-8(7)12-9(13)6-11/h2-5H,6H2,1H3,(H,12,13)
• InChIKey: JFZUABNDWZQLIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 58915-18-7
• MDL Number: MFCD00085680
• PubChem SID: 160998050
• PubChem CID: 295954

CALCULATED PROPERTIES

• Acid pKa: 11.939642
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4017768
• LogD (pH = 7.4): 2.401765
• Log P: 2.401777
• Molar Refractivity: 57.6995 cm^3
• Polarizability: 21.53181 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false