2-[(3-chlorophenyl)amino]acetic acid

• ChemBase ID: 260316
• Molecular Formular: C8H8ClNO2
• Molecular Mass: 185.60762
• Monoisotopic Mass: 185.02435618
• SMILES: C(=O)(CNc1cc(Cl)ccc1)O
• Canonical SMILES: OC(=O)CNc1cccc(c1)Cl
• InChI: InChI=1S/C8H8ClNO2/c9-6-2-1-3-7(4-6)10-5-8(11)12/h1-4,10H,5H2,(H,11,12)
• InChIKey: KZXFAYGKDCLTER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-chlorophenyl)amino]acetic acid
• IUPAC Traditional name: [(3-chlorophenyl)amino]acetic acid
• Synonyms: 2-[(3-chlorophenyl)amino]acetic acid

Database IDs

• CAS Number: 10242-05-4
• MDL Number: MFCD02255622
• PubChem SID: 164316226
• PubChem CID: 3780319

CALCULATED PROPERTIES

• Acid pKa: 2.201927
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.27049148
• LogD (pH = 7.4): -1.7301399
• Log P: 0.47470427
• Molar Refractivity: 47.1412 cm^3
• Polarizability: 17.588951 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): 2.121

Product Information

• Purity: 95%