4-amino-3-chloro-5-methylbenzoic acid

• ChemBase ID: 73662
• Molecular Formular: C8H8ClNO2
• Molecular Mass: 185.60762
• Monoisotopic Mass: 185.02435618
• SMILES: OC(=O)c1cc(c(c(c1)C)N)Cl
• Canonical SMILES: OC(=O)c1cc(C)c(c(c1)Cl)N
• InChI: InChI=1S/C8H8ClNO2/c1-4-2-5(8(11)12)3-6(9)7(4)10/h2-3H,10H2,1H3,(H,11,12)
• InChIKey: QDVXQZIEVDLRRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3-chloro-5-methylbenzoic acid
• IUPAC Traditional name: 4-amino-3-chloro-5-methylbenzoic acid
• Synonyms: 4-Amino-3-chloro-5-methylbenzoic acid 95%

Database IDs

• CAS Number: 157069-52-8
• MDL Number: MFCD01313709
• PubChem SID: 162038581
• PubChem CID: 2735300

CALCULATED PROPERTIES

• Acid pKa: 4.5722623
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.943066
• LogD (pH = 7.4): -0.83126664
• Log P: 1.9193689
• Molar Refractivity: 47.8606 cm^3
• Polarizability: 17.495098 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 282-284°C

Safety Information

• Storage Warning: Irritant