2,4-dichloro-5-nitrobenzaldehyde

• ChemBase ID: 311870
• Molecular Formular: C7H3Cl2NO3
• Molecular Mass: 220.00962
• Monoisotopic Mass: 218.94899832
• SMILES: c1([N+](=O)[O-])cc(c(cc1Cl)Cl)C=O
• Canonical SMILES: O=Cc1cc([N+](=O)[O-])c(cc1Cl)Cl
• InChI: InChI=1S/C7H3Cl2NO3/c8-5-2-6(9)7(10(12)13)1-4(5)3-11/h1-3H
• InChIKey: ZFEFNOHHULUFFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-5-nitrobenzaldehyde
• IUPAC Traditional name: 2,4-dichloro-5-nitrobenzaldehyde
• Synonyms: 2,4-dichloro-5-nitrobenzaldehyde

Database IDs

• CAS Number: 53581-87-6
• MDL Number: MFCD05625133

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: 48.5721 cm^3
• Polarizability: 18.125704 Å^3
• Polar Surface Area: 60.21 Å^2