2-amino-3-chloro-5-methylbenzoic acid

• ChemBase ID: 275668
• Molecular Formular: C8H8ClNO2
• Molecular Mass: 185.60762
• Monoisotopic Mass: 185.02435618
• SMILES: c1(c(c(cc(c1)C)Cl)N)C(=O)O
• Canonical SMILES: Cc1cc(Cl)c(c(c1)C(=O)O)N
• InChI: InChI=1S/C8H8ClNO2/c1-4-2-5(8(11)12)7(10)6(9)3-4/h2-3H,10H2,1H3,(H,11,12)
• InChIKey: HJKJNACNNALPNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-chloro-5-methylbenzoic acid
• IUPAC Traditional name: 2-amino-3-chloro-5-methylbenzoic acid
• Synonyms: 2-amino-3-chloro-5-methylbenzoic acid

Database IDs

• MDL Number: MFCD11193638
• PubChem SID: 164331578
• PubChem CID: 20325575

CALCULATED PROPERTIES

• Acid pKa: 4.5410852
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5351374
• LogD (pH = 7.4): -0.23170447
• Log P: 2.5693688
• Molar Refractivity: 47.8606 cm^3
• Polarizability: 17.495817 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 - 203°C
• Hydrophobicity(logP): 2.547

Product Information

• Purity: 95%