methyl 4-amino-5-chloro-3-methylbenzoate

• ChemBase ID: 74158
• Molecular Formular: C9H10ClNO2
• Molecular Mass: 199.6342
• Monoisotopic Mass: 199.04000625
• SMILES: O(C(=O)c1cc(c(c(c1)C)N)Cl)C
• Canonical SMILES: COC(=O)c1cc(C)c(c(c1)Cl)N
• InChI: InChI=1S/C9H10ClNO2/c1-5-3-6(9(12)13-2)4-7(10)8(5)11/h3-4H,11H2,1-2H3
• InChIKey: SDBXHTMFAXKDML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-amino-5-chloro-3-methylbenzoate
• IUPAC Traditional name: methyl 4-amino-5-chloro-3-methylbenzoate
• Synonyms: Methyl 4-amino-3-chloro-5-methylbenzoate

Database IDs

• MDL Number: MFCD01313708
• PubChem SID: 162039077
• PubChem CID: 2736794

CALCULATED PROPERTIES

• Acid pKa: 18.836498
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2652388
• LogD (pH = 7.4): 2.2652626
• Log P: 2.2652628
• Molar Refractivity: 52.6297 cm^3
• Polarizability: 19.56286 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80-82°C

Safety Information

• Storage Warning: Irritant