2,6-dichloro-3-nitrobenzaldehyde

• ChemBase ID: 66341
• Molecular Formular: C7H3Cl2NO3
• Molecular Mass: 220.00962
• Monoisotopic Mass: 218.94899832
• SMILES: C(=O)c1c(c(ccc1Cl)[N+](=O)[O-])Cl
• Canonical SMILES: O=Cc1c(Cl)ccc(c1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C7H3Cl2NO3/c8-5-1-2-6(10(12)13)7(9)4(5)3-11/h1-3H
• InChIKey: CQOQHGBSJIWOCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 5866-97-7
• MDL Number: MFCD00090332
• PubChem SID: 162032079
• PubChem CID: 2794912

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: 18.135387 Å^3
• Polar Surface Area: 60.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73-74°C

Safety Information

• Storage Warning: Corrosive/Harmful/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%