2-[4-(2-chloroacetamido)phenyl]acetic acid

• ChemBase ID: 51154
• Molecular Formular: C10H10ClNO3
• Molecular Mass: 227.6443
• Monoisotopic Mass: 227.03492087
• SMILES: C(=O)(Nc1ccc(CC(=O)O)cc1)CCl
• Canonical SMILES: ClCC(=O)Nc1ccc(cc1)CC(=O)O
• InChI: InChI=1S/C10H10ClNO3/c11-6-9(13)12-8-3-1-7(2-4-8)5-10(14)15/h1-4H,5-6H2,(H,12,13)(H,14,15)
• InChIKey: DMQOFZHHYJUHLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-chloroacetamido)phenyl]acetic acid
• IUPAC Traditional name: [4-(2-chloroacetamido)phenyl]acetic acid
• Synonyms: {4-[(Chloroacetyl)amino]phenyl}acetic acid

Database IDs

• CAS Number: 90798-99-5
• MDL Number: MFCD08753651
• PubChem SID: 162055917
• PubChem CID: 16227031

CALCULATED PROPERTIES

• Acid pKa: 4.0142565
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.10975084
• LogD (pH = 7.4): -1.7647878
• Log P: 1.3860483
• Molar Refractivity: 56.9818 cm^3
• Polarizability: 21.31585 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.046

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%