methyl 4-amino-3-chloro-5-nitrobenzoate

• ChemBase ID: 84617
• Molecular Formular: C8H7ClN2O4
• Molecular Mass: 230.60518
• Monoisotopic Mass: 230.00943439
• SMILES: [N+](=O)(c1c(c(cc(c1)C(=O)OC)Cl)N)[O-]
• Canonical SMILES: COC(=O)c1cc(Cl)c(c(c1)[N+](=O)[O-])N
• InChI: InChI=1S/C8H7ClN2O4/c1-15-8(12)4-2-5(9)7(10)6(3-4)11(13)14/h2-3H,10H2,1H3
• InChIKey: ZJFONSIKILEGMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09842615
• PubChem SID: 162071733
• PubChem CID: 28875310

CALCULATED PROPERTIES

• Acid pKa: 12.604248
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3418257
• LogD (pH = 7.4): 2.341823
• Log P: 2.3418257
• Molar Refractivity: 54.9132 cm^3
• Polarizability: 19.850426 Å^3
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant