2-(chloromethyl)-4-nitropyridine

• ChemBase ID: 810657
• Molecular Formular: C6H5ClN2O2
• Molecular Mass: 172.5691
• Monoisotopic Mass: 172.00395509
• SMILES: n1c(cc(cc1)[N+](=O)[O-])CCl
• Canonical SMILES: ClCc1nccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C6H5ClN2O2/c7-4-5-3-6(9(10)11)1-2-8-5/h1-3H,4H2
• InChIKey: CSHNLCUQDKMNFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-4-nitropyridine
• IUPAC Traditional name: 2-(chloromethyl)-4-nitropyridine
• Synonyms: 2-CHLOROMETHYL-4-NITRO-PYRIDINE

Database IDs

• CAS Number: 312321-71-4

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3642699
• LogD (pH = 7.4): 1.3642715
• Log P: 1.3642715
• Molar Refractivity: 39.5663 cm^3
• Polarizability: 15.085366 Å^3
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%