2-(Chloromethyl)-3-methyl-4-nitropyridine
Basic information
- CAS
116418-99-6- Standard SMILES
Cc1c([N+](=O)[O-])ccnc1CCl- InChIKey
JGITUYGRSZWVLB-UHFFFAOYSA-N- Molecular formula
- C7H7ClN2O2
- Average molar mass
- 186.59 g/mol
- Monoisotopic mass
- 186.01960514
Names & identifiers
- Preferred name
- 2-(Chloromethyl)-3-methyl-4-nitropyridine
- IUPAC
- 2-(chloromethyl)-3-methyl-4-nitropyridine
- English name
- Pyridine, 2-(chloromethyl)-3-methyl-4-nitro-
- Molecular formula
- C7H7ClN2O2
- Molecular weight
- 186.6
Names & synonyms
116418-99-62-(chloromethyl)-3-methyl-4-nitropyridinePyridine, 2-(chloromethyl)-3-methyl-4-nitro-2-chloromethyl-3-methyl-4-nitropyridineSCHEMBL9784672DTXSID50582523JGITUYGRSZWVLB-UHFFFAOYSA-N2-chloromethyl-3 -methyl-4-nitropyridineIlaprazole Impurity VIlaprazole Impurity 45Lansoprazole Impurity 66
Database identifiers
- CAS
116418-99-6- PubChem CID
- 16095904
- DTXSID
DTXSID50582523
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 58.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 171
Physicochemical properties
- Boiling point
- 317.3 · 317.3±37.0 °C(Predicted)
- Density
- 1.347 · 1.347±0.06 g/cm3(Predicted)
- pka
- 0.06 · 0.06±0.30(Predicted)
Related reactions
5 records
Compound notes
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