Benzene, 1,1'-thiobis[4-nitro-
Basic information
- CAS
1223-31-0- Standard SMILES
O=[N+]([O-])c1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1- InChIKey
ZZTJMQPRKBNGNX-UHFFFAOYSA-N- Molecular formula
- C12H8N2O4S
- Average molar mass
- 276.27 g/mol
- Monoisotopic mass
- 276.02047791
Names & identifiers
- Preferred name
- Benzene, 1,1'-thiobis[4-nitro-
- IUPAC
- 1-nitro-4-(4-nitrophenyl)sulfanylbenzene
- English name
- Bis(4-nitrophenyl) sulfide
- Molecular formula
- C12H8N2O4S
- Molecular weight
- 276.27
Names & synonyms
4-Nitrophenyl sulfide4,4'-Dinitrodiphenyl sulfideBenzene, 1,1'-thiobis[4-nitro-Bis(p-nitrophenyl)sulfideBis(4-nitrophenyl) sulphidep,p'-Dinitrodiphenyl sulfideBenzene, 1,1'-thiobis(4-nitro-SULFIDE, BIS(p-NITROPHENYL)NSC 11350EINECS 214-950-0BRN 20589661,1'-Thiobis[4-nitrobenzene]
Show more names
4,4’-Dinitrdiphenylsulphide(nitrothio)benzenep-NitrophenylsulfideBIS(4-NITROPHENYL) SOTAVA-BB BB0117381034p-Nitrophenyl sulfideDI(4-NITROPHENYL) SULFIDE4,4'-DINITROPHENYLSULFIDE4,4'-Thiobis(nitrobenzene)
1,1'-thiobis(4-nitrobenzene)DTXSID9061629RefChem:562226DTXCID0033754214-950-01223-31-0Bis(4-nitrophenyl) SulfideBis(4-nitrophenyl)sulfide
Database identifiers
- CAS
1223-31-0- PubChem CID
- 14655
- DTXSID
DTXSID9061629- UNII
- H9L58S7KDK
- EC Number
- 214-950-0
- Nikkaji
- J40.764J
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 117 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 294
Experimental & physicochemical properties
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
Physicochemical properties
- Melting point
- 160 °C · 160°C
- Boiling point
- 487.4 · 487.4±30.0 °C(Predicted)
- Density
- 1.4634 · 1.4634 (rough estimate)
- refractive index
- 1.693 · 1.6930 (estimate)
- solubility
- soluble in Acetone
- form
- powder to crystal
- color
- Light yellow to Brown
- InChI
- InChI=1S/C12H8N2O4S/c15-13(16)9-1-5-11(6-2-9)19-12-7-3-10(4-8-12)14(17)18/h1-8H
- InChIKey
- ZZTJMQPRKBNGNX-UHFFFAOYSA-N
- SMILES
- S(C1=CC=C([N+]([O-])=O)C=C1)C1=CC=C([N+]([O-])=O)C=C1
- CAS DataBase Reference
- 1223 · 1223-31-0(CAS DataBase Reference)
- EWG's Food Scores
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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P264+P265, P270, P280, P301+P317, P305+P354+P338, P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- tsca
- TSCA listed
- rtecs
- WQ2150000
- ridadr
- 2811
- hs_code
- 2930.90.2900
- Toxicity
- rat,LD50,oral,1490mg/kg (1490mg/kg),"Prehled Prumyslove Toxikologie; Organicke Latky," Marhold, J., Prague, Czechoslovakia, Avicenum, 1986Vol. -, Pg. 1005, 1986.
- risk_code
- 23/24/25-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 26-36/37/39
- Hazard statements
- H302
- Precautionary statements
- P264-P270-P301+P312+P330-P501
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzene, 1,1'-thiobis[4-nitro-: INACTIVE
Applications
UsesUsed as organic synthesis intermediates.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…