Basic information
- CAS
2613-27-6- Standard SMILES
O=[N+]([O-])c1ccc(S(F)(F)(F)(F)F)cc1- InChIKey
AGNCKMHGYZKMLN-UHFFFAOYSA-N- Molecular formula
- C6H4F5NO2S
- Average molar mass
- 249.16 g/mol
- Monoisotopic mass
- 248.98829047
Overview
See also: 1-Nitro-4-(pentafluorosulphanyl)benzene (annotation moved to).
Names & identifiers
- Preferred name
- 4-Nitrophenylsulfur Pentafluoride
- IUPAC
- pentafluoro-(4-nitrophenyl)-λ6-sulfane
- English name
- 4-Nitrophenylsulfur pentafluoride
- Molecular formula
- C6H4F5NO2S
- Molecular weight
- 249.16
Names & synonyms
4-Nitrophenylsulfur PentafluorideDTXSID90379676RefChem:526016DTXCID90330702671-845-62613-27-64-nitrophenylsulphur pentafluorideMFCD002216191-nitro-4-(pentafluorosulfanyl)benzeneSulfur, pentafluoro(4-nitrophenyl)-, (OC-6-21)-4-(pentafluorosulfur)-nitrobenzenepentafluoro-(4-nitrophenyl)-lambda6-sulfane
Show more names
BUTTPARK 19\10-044-(Pentafluorothio)nitrobenzene6. 4-Nitropentafluorothiophenol-4-Nitrophenylsufur Pentafluroride4-NITROBENZENESULFURPENTAFLUORIDESULFUR, PENTAFLUORO(4-NITROPHENYL)-
4-Nitrobenzenesulphur pentafluoridePentafluoro(4-nitrophenyl)-l6-sulfanep-nitro(pentafluorosulfanyl)benzene4-Nitrophenylsulfurpentafluoride4-NitrophenylsulfuSCHEMBL816323SBB055099AKOS005255114
Database identifiers
- CAS
2613-27-6
Properties
Computed structural properties
- XLogP
- 5.1
- Topological polar surface area
- 46.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 0
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 274
Physicochemical properties
- Melting point
- 38 °C · 38 °C
- Boiling point
- 76 · 76-77°C 12mm
- refractive index
- 1.4729 · 1.4729
- Flash point
- 76 · 76-77°C/12mm
- storage temp.
- 2 · 2-8°C, stored under nitrogen
- Water Solubility
- Insoluble in water
- solubility
- Soluble in acetonitrile
- form
- powder to lump to clear liquid
- color
- White or Colorless to Yellow
- BRN
- 1986023 · 1986023
- Henry's Law Constant
- 1.6 · 1.6×10-1 mol/(m3Pa) at 25℃, Ebert et al. (2023)
- InChI
- InChI=1S/C6H4F5NO2S/c7-15(8,9,10,11)6-3-1-5(2-4-6)12(13)14/h1-4H
- InChIKey
- AGNCKMHGYZKMLN-UHFFFAOYSA-N
- SMILES
- C1(=CC=C([N+]([O-])=O)C=C1)S(F)(F)(F)(F)F
- CAS DataBase Reference
- 2613 · 2613-27-6(CAS DataBase Reference)
Safety & regulation
GHS classification
GHS Classification
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P260, P261, P262, P264, P264+P265, P270, P271, P280, P284, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P320, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 7 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 CategoriesAcute Tox. 3 (100%)
Safety data
- tsca
- No
- ridadr
- 3261
- hs_code
- 2929900090
- risk_code
- 34
- Signal word
- Danger
- Symbol(GHS)
- GHS06,GHS07
- hazard_code
- Xi,T
- hazard_note
- Toxic/Irritant
- safety_code
- 26-36/37/39-45
- hazard_class
- 6.1
- packing_group
- III
- Hazard statements
- H301+H311+H331-H315-H319-H301-H311-H331
- REACH Registrations
- Inactive
- Precautionary statements
- P301+P310a-P305+P351+P338-P501a-P261-P264-P270-P271-P280-P301+P310+P330-P302+P352+P312+P361+P364-P304+P340+P311-P305+P351+P338+P337+P313-P403+P233-P405-P501
Chemistry & industry
Applications
Uses4-Nitrophenylsulfur Pentafluoride is a halogenated heterocyclic compound that can be used in oxidative fluorination reactions of fluorine, organic synthesis (e.g., synthesis of 4-aminophenylsulfur pentafluoride and fluorine-containing indole analogues).
Suppliers76 total
上海康恩博医药科技有限公司17510465506 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
郑州阿尔法化工有限公司+86-18530059196 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
阜新孚隆宝医药科技有限公司15901742157 · [email protected]
西安华瑞致远生物科技有限公司18014474522 · [email protected]
宁波季诺化学品有限公司0574-87314919 057487319282 · [email protected]
上海赫文斯化工有限公司15721252604 17321035817 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
Related reactions
7 records
Compound notes
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