2-chloro-3,4-dimethoxy-6-nitrobenzaldehyde

• ChemBase ID: 79488
• Molecular Formular: C9H8ClNO5
• Molecular Mass: 245.61652
• Monoisotopic Mass: 245.00910004
• SMILES: [N+](=O)(c1cc(c(c(c1C=O)Cl)OC)OC)[O-]
• Canonical SMILES: COc1cc([N+](=O)[O-])c(c(c1OC)Cl)C=O
• InChI: InChI=1S/C9H8ClNO5/c1-15-7-3-6(11(13)14)5(4-12)8(10)9(7)16-2/h3-4H,1-2H3
• InChIKey: ADCFAHQRUIOIOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3,4-dimethoxy-6-nitrobenzaldehyde
• IUPAC Traditional name: 2-chloro-3,4-dimethoxy-6-nitrobenzaldehyde
• Synonyms: 2-chloro-3,4-dimethoxy-6-nitrobenzaldehyde

Database IDs

• CAS Number: 82330-54-9
• MDL Number: MFCD00099543
• PubChem SID: 162044251
• PubChem CID: 2775137

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.9144346
• LogD (pH = 7.4): 1.9144346
• Log P: 1.9144346
• Molar Refractivity: 57.6979 cm^3
• Polarizability: 21.263561 Å^3
• Polar Surface Area: 81.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true