Benzene, 1,1'-sulfonylbis(3-nitro-
Basic information
- CAS
1228-53-1- Standard SMILES
O=[N+]([O-])c1cccc(S(=O)(=O)c2cccc([N+](=O)[O-])c2)c1- InChIKey
AKAXCFAQCKRJOT-UHFFFAOYSA-N- Molecular formula
- C12H8N2O6S
- Average molar mass
- 308.27 g/mol
- Monoisotopic mass
- 308.01030715
Names & identifiers
- Preferred name
- Benzene, 1,1'-sulfonylbis(3-nitro-
- IUPAC
- 1-nitro-3-(3-nitrophenyl)sulfonylbenzene
- English name
- 3-Nitrophenyl sulphone
- Molecular formula
- C12H8N2O6S
- Molecular weight
- 308.27
Names & synonyms
3,3'-Dinitrodiphenyl sulfoneBenzene, 1,1'-sulfonylbis[3-nitro-Bis(m-nitrophenyl)sulfoneSulfone, bis(m-nitrophenyl)Bis(3-nitrophenyl) sulphoneEINECS 214-965-2NSC 20608Benzene, 1,1'-sulfonylbis(3-nitro-DTXSID8061634RefChem:562221DTXCID7033781214-965-2
Show more names
NSC-206083-Nitrophenyl sulpho3-NITROPHENYL SULFONEBis(3-nitrophenyl)sulfonBIS(M-NITROPHENYL) SULFONEBIS(3-NITROPHENYL)SULPHONE
1228-53-1Bis(3-nitrophenyl)sulfone3,3'-Sulfonylbis(nitrobenzene)3,3'-Dinitrodiphenylsulfone1-nitro-3-(3-nitrophenyl)sulfonylbenzene3-Nitrophenyl sulphone1-nitro-3-(3-nitrobenzenesulfonyl)benzeneNSC20608
Database identifiers
- CAS
1228-53-1- PubChem CID
- 71050
- DTXSID
DTXSID8061634- ChEMBL
CHEMBL1532617- UNII
- T2NSW45M9A
- EC Number
- 214-965-2
- Nikkaji
- J168.816B
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 134 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 463
Experimental & physicochemical properties
Solubility0.4 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Melting point
- 252 · 252-255°C
- Boiling point
- 200 · 200-201 °C
- Density
- 1.53 · 1.530±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- InChI
- InChI=1S/C12H8N2O6S/c15-13(16)9-3-1-5-11(7-9)21(19,20)12-6-2-4-10(8-12)14(17)18/h1-8H
- InChIKey
- AKAXCFAQCKRJOT-UHFFFAOYSA-N
- SMILES
- S(C1=CC=CC([N+]([O-])=O)=C1)(C1=CC=CC([N+]([O-])=O)=C1)(=O)=O
- CAS DataBase Reference
- 1228 · 1228-53-1(CAS DataBase Reference)
- EPA Substance Registry System
- 1 · Benzene, 1,1'-sulfonylbis[3-nitro- (1228-53-1)
- Symbol(GHS)
- 5 · GHS05,GHS07
- Signal word
- Danger
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
Danger
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501 (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. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- tsca
- TSCA listed
- rtecs
- WR4700000
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07
- Hazard statements
- H302-H314
- Precautionary statements
- P280-P305+P351+P338-P310
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzene, 1,1'-sulfonylbis[3-nitro-: ACTIVE
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…