2,6-dichloro-4-nitrobenzaldehyde

• ChemBase ID: 78135
• Molecular Formular: C7H3Cl2NO3
• Molecular Mass: 220.00962
• Monoisotopic Mass: 218.94899832
• SMILES: Clc1cc(cc(c1C=O)Cl)[N+](=O)[O-]
• Canonical SMILES: O=Cc1c(Cl)cc(cc1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C7H3Cl2NO3/c8-6-1-4(10(12)13)2-7(9)5(6)3-11/h1-3H
• InChIKey: FTSIAOWNUAVTHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-4-nitrobenzaldehyde
• IUPAC Traditional name: 2,6-dichloro-4-nitrobenzaldehyde
• Synonyms: 3,5-Dichloro-4-formylnitrobenzene; 2,6-Dichloro-4-nitrobenzaldehyde

Database IDs

• PubChem SID: 162104418
• PubChem CID: 21838835

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8338218
• LogD (pH = 7.4): 2.8338218
• Log P: 2.8338218
• Molar Refractivity: 49.5763 cm^3
• Polarizability: 18.108015 Å^3
• Polar Surface Area: 62.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive/Air Sensitive/Store under Argon