4-Nitrophenyl phenyl sulfide
Basic information
- CAS
952-97-6- Standard SMILES
O=[N+]([O-])c1ccc(Sc2ccccc2)cc1- InChIKey
RJCBYBQJVXVVKB-UHFFFAOYSA-N- Molecular formula
- C12H9NO2S
- Average molar mass
- 231.27 g/mol
- Monoisotopic mass
- 231.0353997
Names & identifiers
- Preferred name
- 4-Nitrophenyl phenyl sulfide
- IUPAC
- 1-nitro-4-phenylsulfanylbenzene
- English name
- 4-NITROPHENYL PHENYL SULFIDE
- Molecular formula
- C12H9NO2S
- Molecular weight
- 231.27
Names & synonyms
4-Nitrophenyl phenyl sulfide952-97-64-Nitrodiphenyl sulfide4-Nitrodiphenyl thioetherp-Nitrodiphenyl sulfide1-Nitro-4-(phenylthio)benzeneBenzene, 1-nitro-4-(phenylthio)-SULFIDE, p-NITROPHENYL PHENYLA6UNS7FMA7NSC-87341DTXSID50241784RefChem:100066
Show more names
TIMTEC-BB SBB008079p-nitrodiphenylsulfide4-(Phenylthio)nitrobenzenesulfide,p-nitrophenylphenyl
4-NO2TEDTXCID80164275213-462-5(4-Nitrophenyl)(phenyl)sulfane1-Nitro-4-(phenylsulfanyl)benzenep-Nitrophenyl phenyl sulfidePhenyl p-nitrophenylsulfide1-nitro-4-phenylsulfanylbenzene
Database identifiers
- CAS
952-97-6- PubChem CID
- 13720
- DTXSID
DTXSID50241784- UNII
- A6UNS7FMA7
- EC Number
- 213-462-5
- Nikkaji
- J49.535B
Properties
Computed structural properties
- XLogP
- 4.4
- Topological polar surface area
- 71.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 228
Experimental & physicochemical properties
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
Physicochemical properties
- Melting point
- 52 · 52-55 °C(lit.)
- Boiling point
- 288.2 °C · 288.2 °C(Press: 100 Torr)
- Density
- 1.284 · 1.2840 (rough estimate)
- refractive index
- 1.55 · 1.5500 (estimate)
- form
- crystalline solid
- color
- Yellow to dark yellow
- CAS DataBase Reference
- 952 · 952-97-6(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 6 UNS7FMA7 · A6UNS7FMA7
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 44 reports by companies from 4 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
- wgk
- 3
- rtecs
- WQ5620000
- hs_code
- 29309090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26-36
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Applications
Uses4-Nitrophenyl Phenyl Sulfide is used in photoinitiated cationic epoxide polymerizations.
Suppliers
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Related reactions
2 records
Compound notes
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