3-chloro-5-nitrobenzaldehyde

• ChemBase ID: 68675
• Molecular Formular: C7H4ClNO3
• Molecular Mass: 185.56456
• Monoisotopic Mass: 184.98797067
• SMILES: C(=O)c1cc(cc(c1)[N+](=O)[O-])Cl
• Canonical SMILES: O=Cc1cc(Cl)cc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C7H4ClNO3/c8-6-1-5(4-10)2-7(3-6)9(11)12/h1-4H
• InChIKey: KXGORBDLPVCCOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-nitrobenzaldehyde
• IUPAC Traditional name: 3-chloro-5-nitrobenzaldehyde
• Synonyms: 3-Chloro-5-nitrobenzaldehyde

Database IDs

• CAS Number: 22233-54-1
• MDL Number: MFCD08236780
• PubChem SID: 162034405
• PubChem CID: 12248973

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.229777
• LogD (pH = 7.4): 2.229777
• Log P: 2.229777
• Molar Refractivity: 43.7673 cm^3
• Polarizability: 16.10008 Å^3
• Polar Surface Area: 60.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%