Basic information
- CAS
403-66-7- Standard SMILES
O=[N+]([O-])c1ccc(SC(F)(F)F)cc1- InChIKey
ILLBHPYCTYQBQI-UHFFFAOYSA-N- Molecular formula
- C7H4F3NO2S
- Average molar mass
- 223.17 g/mol
- Monoisotopic mass
- 222.99148403
Names & identifiers
- Preferred name
- 4-(Trifluoromethylthio)nitrobenzene
- IUPAC
- 1-nitro-4-(trifluoromethylsulfanyl)benzene
- English name
- 4-(Trifluoromethylthio)nitrobenzene
- Molecular formula
- C7H4F3NO2S
- Molecular weight
- 223.17
Names & synonyms
4-(Trifluoromethylthio)nitrobenzene403-66-7DTXSID50400874RefChem:289553DTXCID80351729(4-nitrophenyl)(trifluoromethyl)sulfane1-nitro-4-(trifluoromethylsulfanyl)benzene1-nitro-4-[(trifluoromethyl)sulfanyl]benzeneMFCD000410121-nitro-4-(trifluoromethylthio)benzeneSCHEMBL7908467p-nitrophenyltrifluoromethylsulfide
Show more names
Pirtobrutinib Impurity 94-Nitrophenyl trifluoromethyl sulphide4-(TRIFLUOROMETHYLTHIO)NITROBENZENE,98%1-NITRO-4-TRIFLUOROMETHYLSULFANYL-BENZENEBenzene, 1-nitro-4-[(trifluoromethyl)thio]-(4-Nitrophenyl)(trifluoromethyl)sulfane - [N89910]
p-nitrophenyl trifluoromethyl sulfideSBB096458AKOS005063741CS-0343297F83715SR-01000390196SR-01000390196-1
Database identifiers
- CAS
403-66-7- PubChem CID
- 4210035
- DTXSID
DTXSID50400874- Nikkaji
- J540.842C
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 71.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 1
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 208
Physicochemical properties
- Boiling point
- 115 °C · 115 °C(Press: 20 Torr)
- Density
- 1.5 · 1.50±0.1 g/cm3(Predicted)
- storage temp.
- 2 · Storage temp. 2-8°C
- Appearance
- Yellow to brown Solid
- CAS DataBase Reference
- 403 · 403-66-7(CAS DataBase Reference)
- HS Code
- 2930909899 · 2930909899
Safety & regulation
Safety data
- hs_code
- 2930909899
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers16 total
宁波季诺化学品有限公司0574-87314919 057487319282 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
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PT CHEM GROUP LIMITED+86-85511178; +86-85511178 · [email protected]
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Related reactions
3 records
Compound notes
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