2-amino-6-chloro-3-methylbenzoic acid

• ChemBase ID: 268762
• Molecular Formular: C8H8ClNO2
• Molecular Mass: 185.60762
• Monoisotopic Mass: 185.02435618
• SMILES: c1(c(c(ccc1Cl)C)N)C(=O)O
• Canonical SMILES: OC(=O)c1c(Cl)ccc(c1N)C
• InChI: InChI=1S/C8H8ClNO2/c1-4-2-3-5(9)6(7(4)10)8(11)12/h2-3H,10H2,1H3,(H,11,12)
• InChIKey: QIZZHPAEYROYKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-chloro-3-methylbenzoic acid
• IUPAC Traditional name: 2-amino-6-chloro-3-methylbenzoic acid
• Synonyms: 2-amino-6-chloro-3-methylbenzoic acid

Database IDs

• MDL Number: MFCD06409109
• PubChem SID: 164324672
• PubChem CID: 28881281

CALCULATED PROPERTIES

• Acid pKa: 3.969405
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8166379
• LogD (pH = 7.4): -0.7141309
• Log P: 2.5693688
• Molar Refractivity: 47.8606 cm^3
• Polarizability: 17.509403 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 - 154°C
• Hydrophobicity(logP): 1.897

Product Information

• Purity: 95%