methyl 4-chloro-3-methoxy-5-nitrobenzoate

• ChemBase ID: 51357
• Molecular Formular: C9H8ClNO5
• Molecular Mass: 245.61652
• Monoisotopic Mass: 245.00910004
• SMILES: c1([N+](=O)[O-])c(c(cc(c1)C(=O)OC)OC)Cl
• Canonical SMILES: COC(=O)c1cc(OC)c(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C9H8ClNO5/c1-15-7-4-5(9(12)16-2)3-6(8(7)10)11(13)14/h3-4H,1-2H3
• InChIKey: QNYHMMOXMRPWTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-chloro-3-methoxy-5-nitrobenzoate
• IUPAC Traditional name: methyl 4-chloro-3-methoxy-5-nitrobenzoate
• Synonyms: 2-Chloro-5-(methoxycarbonyl)-3-nitroanisole; Methyl 4-chloro-3-methoxy-5-nitrobenzoate 95+%; Methyl 4-chloro-3-methoxy-5-nitrobenzenecarboxylate

Database IDs

• CAS Number: 63603-09-8
• MDL Number: MFCD16140357
• PubChem SID: 162056120
• PubChem CID: 49757533

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3630803
• LogD (pH = 7.4): 2.3630803
• Log P: 2.3630803
• Molar Refractivity: 56.676 cm^3
• Polarizability: 21.282576 Å^3
• Polar Surface Area: 81.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105 °C; 103-105°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; >97%