2-(2-chloro-5-nitropyridin-3-yl)acetaldehyde

• ChemBase ID: 52718
• Molecular Formular: C7H5ClN2O3
• Molecular Mass: 200.5792
• Monoisotopic Mass: 199.99886971
• SMILES: c1(c(cc(cn1)[N+](=O)[O-])CC=O)Cl
• Canonical SMILES: O=CCc1cc(cnc1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C7H5ClN2O3/c8-7-5(1-2-11)3-6(4-9-7)10(12)13/h2-4H,1H2
• InChIKey: AEKBLEAODULDIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloro-5-nitropyridin-3-yl)acetaldehyde
• IUPAC Traditional name: 2-(2-chloro-5-nitropyridin-3-yl)acetaldehyde
• Synonyms: 2-Chloro-5-nitro-3-pyridinylethanone

Database IDs

• MDL Number: MFCD17011826
• PubChem SID: 162057481
• PubChem CID: 49757949

CALCULATED PROPERTIES

• Acid pKa: 10.735623
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.99890894
• LogD (pH = 7.4): 0.9987111
• Log P: 0.99891144
• Molar Refractivity: 47.4741 cm^3
• Polarizability: 17.174803 Å^3
• Polar Surface Area: 75.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%