2-amino-4-chloro-3-methylbenzoic acid

• ChemBase ID: 262911
• Molecular Formular: C8H8ClNO2
• Molecular Mass: 185.60762
• Monoisotopic Mass: 185.02435618
• SMILES: c1(c(c(c(cc1)Cl)C)N)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(c(c1N)C)Cl
• InChI: InChI=1S/C8H8ClNO2/c1-4-6(9)3-2-5(7(4)10)8(11)12/h2-3H,10H2,1H3,(H,11,12)
• InChIKey: UJRYLIKAXUSWFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-chloro-3-methylbenzoic acid
• IUPAC Traditional name: 2-amino-4-chloro-3-methylbenzoic acid
• Synonyms: 2-amino-4-chloro-3-methylbenzoic acid

Database IDs

• MDL Number: MFCD01925304
• PubChem SID: 164318821
• PubChem CID: 827463

CALCULATED PROPERTIES

• Acid pKa: 4.744785
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7220116
• LogD (pH = 7.4): -0.05223589
• Log P: 2.5693688
• Molar Refractivity: 47.8606 cm^3
• Polarizability: 17.497559 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208 - 210°C
• Hydrophobicity(logP): 2.497

Product Information

• Purity: 95%