3-amino-5-chlorobenzoic acid

• ChemBase ID: 796767
• Molecular Formular: C7H6ClNO2
• Molecular Mass: 171.58104
• Monoisotopic Mass: 171.00870612
• SMILES: c1(C(=O)O)cc(cc(c1)Cl)N
• Canonical SMILES: Nc1cc(Cl)cc(c1)C(=O)O
• InChI: InChI=1S/C7H6ClNO2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H,9H2,(H,10,11)
• InChIKey: ATFAXWNNFCBZNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-chlorobenzoic acid
• IUPAC Traditional name: 3-amino-5-chlorobenzoic acid
• Synonyms: 3-AMino-5-chlorobenzoic acid

Database IDs

• CAS Number: 21961-30-8

CALCULATED PROPERTIES

• Acid pKa: 4.5973907
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.44401452
• LogD (pH = 7.4): -1.3303608
• Log P: 1.4059474
• Molar Refractivity: 42.8194 cm^3
• Polarizability: 15.742694 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 93%