methyl 5-chloro-2-methyl-3-nitrobenzoate

• ChemBase ID: 291747
• Molecular Formular: C9H8ClNO4
• Molecular Mass: 229.61712
• Monoisotopic Mass: 229.01418542
• SMILES: O=C(OC)c1cc(Cl)cc([N+](=O)[O-])c1C
• Canonical SMILES: COC(=O)c1cc(Cl)cc(c1C)[N+](=O)[O-]
• InChI: InChI=1S/C9H8ClNO4/c1-5-7(9(12)15-2)3-6(10)4-8(5)11(13)14/h3-4H,1-2H3
• InChIKey: JAMJGHLCWGZMDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-chloro-2-methyl-3-nitrobenzoate
• IUPAC Traditional name: methyl 5-chloro-2-methyl-3-nitrobenzoate
• Synonyms: Methyl 5-chloro-2-methyl-3-nitrobenzoate

Database IDs

• CAS Number: 294190-17-3
• MDL Number: MFCD11845450
• PubChem SID: 180677278
• PubChem CID: 53399191

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.034173
• LogD (pH = 7.4): 3.034173
• Log P: 3.034173
• Molar Refractivity: 54.2498 cm^3
• Polarizability: 20.410702 Å^3
• Polar Surface Area: 69.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%