2-[(4-chlorophenyl)amino]acetic acid

• ChemBase ID: 260162
• Molecular Formular: C8H8ClNO2
• Molecular Mass: 185.60762
• Monoisotopic Mass: 185.02435618
• SMILES: C(=O)(CNc1ccc(Cl)cc1)O
• Canonical SMILES: OC(=O)CNc1ccc(cc1)Cl
• InChI: InChI=1S/C8H8ClNO2/c9-6-1-3-7(4-2-6)10-5-8(11)12/h1-4,10H,5H2,(H,11,12)
• InChIKey: FWALJUXKWWBNEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-chlorophenyl)amino]acetic acid
• IUPAC Traditional name: [(4-chlorophenyl)amino]acetic acid
• Synonyms: N-(4-chlorophenyl)glycine; 2-[(4-chlorophenyl)amino]acetic acid

Database IDs

• CAS Number: 5465-90-7
• MDL Number: MFCD00462901
• PubChem SID: 164316072
• PubChem CID: 230717

CALCULATED PROPERTIES

• Acid pKa: 2.2150476
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.31755075
• LogD (pH = 7.4): -1.731905
• Log P: 0.35746643
• Molar Refractivity: 47.1412 cm^3
• Polarizability: 17.577404 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C
• Hydrophobicity(logP): 2.121

Product Information

• Purity: 95%