4-chloro-2,6-dimethyl-3-nitropyridine

• ChemBase ID: 65610
• Molecular Formular: C7H7ClN2O2
• Molecular Mass: 186.59568
• Monoisotopic Mass: 186.01960515
• SMILES: c1(c(c(cc(n1)C)Cl)[N+](=O)[O-])C
• Canonical SMILES: Cc1cc(Cl)c(c(n1)C)[N+](=O)[O-]
• InChI: InChI=1S/C7H7ClN2O2/c1-4-3-6(8)7(10(11)12)5(2)9-4/h3H,1-2H3
• InChIKey: PSBGFLWVQDGETK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2,6-dimethyl-3-nitropyridine
• IUPAC Traditional name: 4-chloro-2,6-dimethyl-3-nitropyridine
• Synonyms: 4-Chloro-2,6-dimethyl-3-nitropyridine; 4-Chloro-3-nitro-2,6-lutidine

Database IDs

• CAS Number: 15513-48-1
• MDL Number: MFCD08543468
• PubChem SID: 162031349
• PubChem CID: 10702725

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5622764
• LogD (pH = 7.4): 1.5623418
• Log P: 1.5623426
• Molar Refractivity: 44.2094 cm^3
• Polarizability: 16.842865 Å^3
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%