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

• ChemBase ID: 117998
• Molecular Formular: C8H8ClNO2
• Molecular Mass: 185.60762
• Monoisotopic Mass: 185.02435618
• SMILES: C(=O)(C(c1cc(Cl)ccc1)N)O
• Canonical SMILES: OC(=O)C(c1cccc(c1)Cl)N
• InChI: InChI=1S/C8H8ClNO2/c9-6-3-1-2-5(4-6)7(10)8(11)12/h1-4,7H,10H2,(H,11,12)
• InChIKey: MGOUENCSVMAGSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(3-chlorophenyl)acetic acid
• IUPAC Traditional name: amino(3-chlorophenyl)acetic acid
• Synonyms: Amino-(3-chlorophenyl)acetic acid; amino(3-chlorophenyl)acetic acid; 2-amino-2-(3-chlorophenyl)acetic acid; AMINO-(3-CHLORO-PHENYL)-ACETIC ACID

Database IDs

• CAS Number: 7292-71-9
• MDL Number: MFCD00049326
• PubChem SID: 162089438
• PubChem CID: 290730

CALCULATED PROPERTIES

• Acid pKa: 1.5667948
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8693432
• LogD (pH = 7.4): -0.8875188
• Log P: -0.8692715
• Molar Refractivity: 45.1661 cm^3
• Polarizability: 17.949173 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Partition Coefficient: -0.98173
• Hydrophobicity(logP): -0.982

Product Information

• Purity: 95%; 95+%; 98%