Basic information
- CAS
122263-14-3- Standard SMILES
Cc1cccc(C)c1S(=O)(=O)C[N+](=O)[O-]- InChIKey
IKODJCPZKSJKPF-UHFFFAOYSA-N- Molecular formula
- C9H11NO4S
- Average molar mass
- 229.26 g/mol
- Monoisotopic mass
- 229.04087901
Overview
structure given in first source
Names & identifiers
- Preferred name
- (2,6-Dimethylphenylsulfonyl)nitromethane
- IUPAC
- 1,3-dimethyl-2-(nitromethylsulfonyl)benzene
- English name
- (2,6-dimethylphenylsulfonyl)nitromethane
- Molecular formula
- C9H11NO4S
- Molecular weight
- 229.25
Names & synonyms
(2,6-Dimethylphenylsulfonyl)nitromethane122263-14-3Ici-215918DTXSID30153553Benzene, 1,3-dimethyl-2-((nitromethyl)sulfonyl)-RefChem:68534DTXCID50760441,3-dimethyl-2-(nitromethylsulfonyl)benzeneIci 215918SCHEMBL5953621SCHEMBL8958249(2,6-dimethylphenylsulphonyl)-nitromethane
Show more names
2,6-Dimethylphenyl(nitromethyl) sulfoneBenzene, 1,3-dimethyl-2-[(nitromethyl)sulfonyl]-
1,3-Dimethyl-2-(nitromethanesulfonyl)benzene
Database identifiers
- CAS
122263-14-3- PubChem CID
- 129688
- DTXSID
DTXSID30153553- Nikkaji
- J418.310J
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 88.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 317
Physicochemical properties
- Melting point
- 70 · 70-71 °C
- Boiling point
- 420.7 · 420.7±45.0 °C(Predicted)
- Density
- 1.298 · 1.298±0.06 g/cm3(Predicted)
- pka
- 3.83 · 3.83±0.29(Predicted)
Chemistry & industry
Suppliers1 total
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Related reactions
0 records
No reaction records under the current filter.
Compound notes
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