1-Nitrocyclohexyl P-tolyl sulfone
Basic information
- CAS
41774-12-3- Standard SMILES
Cc1ccc(S(=O)(=O)C2([N+](=O)[O-])CCCCC2)cc1- InChIKey
LQWHWFTZSFBTCN-UHFFFAOYSA-N- Molecular formula
- C13H17NO4S
- Average molar mass
- 283.35 g/mol
- Monoisotopic mass
- 283.0878292
Names & identifiers
- Preferred name
- 1-Nitrocyclohexyl P-tolyl sulfone
- IUPAC
- 1-methyl-4-(1-nitrocyclohexyl)sulfonylbenzene
- English name
- 1-Nitrocyclohexyl p-tolyl sulfone
- Molecular formula
- C13H17NO4S
- Molecular weight
- 283.34
Names & synonyms
1-NITROCYCLOHEXYL P-TOLYL SULFONERefChem:435070659-873-71-methyl-4-(1-nitrocyclohexyl)sulfonylbenzene41774-12-3DTXSID103937181-p-tolylsulfonyl-1-nitrocyclo-hexaneAKOS0243406191-Methyl-4-(1-nitrocyclohexane-1-sulfonyl)benzeneBenzene, 1-methyl-4-[(1-nitrocyclohexyl)sulfonyl]-
Database identifiers
- CAS
41774-12-3- PubChem CID
- 3566348
- DTXSID
DTXSID10393718- EC Number
- 659-873-7
- Nikkaji
- J454.575C
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 88.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 421
Physicochemical properties
- Melting point
- 136 · 136-137 °C
- Boiling point
- 474.6 · 474.6±38.0 °C(Predicted)
- Density
- 1.29 · 1.29±0.1 g/cm3(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesEye Irrit. 2 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H319
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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