2-[3-(2-chloroacetamido)phenyl]acetic acid

• ChemBase ID: 51155
• Molecular Formular: C10H10ClNO3
• Molecular Mass: 227.6443
• Monoisotopic Mass: 227.03492087
• SMILES: C(=O)(Nc1cc(CC(=O)O)ccc1)CCl
• Canonical SMILES: ClCC(=O)Nc1cccc(c1)CC(=O)O
• InChI: InChI=1S/C10H10ClNO3/c11-6-9(13)12-8-3-1-2-7(4-8)5-10(14)15/h1-4H,5-6H2,(H,12,13)(H,14,15)
• InChIKey: JEGAALXSTQWCQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(2-chloroacetamido)phenyl]acetic acid
• IUPAC Traditional name: [3-(2-chloroacetamido)phenyl]acetic acid
• Synonyms: N-Chloroacetyl-3-aminophenylacetic acid

Database IDs

• MDL Number: MFCD16140270
• PubChem SID: 162055918
• PubChem CID: 21387813

CALCULATED PROPERTIES

• Acid pKa: 4.0146337
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.10938879
• LogD (pH = 7.4): -1.7645682
• Log P: 1.3860483
• Molar Refractivity: 56.9818 cm^3
• Polarizability: 21.31588 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%