3-chloro-2-nitrobenzaldehyde

• ChemBase ID: 810307
• Molecular Formular: C7H4ClNO3
• Molecular Mass: 185.56456
• Monoisotopic Mass: 184.98797067
• SMILES: c1(c(c(ccc1)Cl)[N+](=O)[O-])C=O
• Canonical SMILES: O=Cc1cccc(c1[N+](=O)[O-])Cl
• InChI: InChI=1S/C7H4ClNO3/c8-6-3-1-2-5(4-10)7(6)9(11)12/h1-4H
• InChIKey: WKHILFGJMAXBNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-nitrobenzaldehyde
• IUPAC Traditional name: 3-chloro-2-nitrobenzaldehyde
• Synonyms: 3-CHLORO-2-NITROBENZALDEHYDE

Database IDs

• CAS Number: 22233-52-9

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: 16.131052 Å^3
• Polar Surface Area: 60.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%