Basic information
- CAS
453-53-2- Standard SMILES
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)F- InChIKey
DVIHYWIICFLCGC-UHFFFAOYSA-N- Molecular formula
- C7H6FNO4S
- Average molar mass
- 219.19 g/mol
- Monoisotopic mass
- 219.00015701
Names & identifiers
- Preferred name
- 2-Methyl-5-nitrobenzenesulfonyl fluoride
- IUPAC
- 2-methyl-5-nitrobenzenesulfonyl fluoride
- English name
- Benzenesulfonyl fluoride, 2-methyl-5-nitro-
- Molecular formula
- C7H6FNO4S
- Molecular weight
- 219.19
Names & synonyms
453-53-22-methyl-5-nitrobenzenesulfonyl fluorideDTXSID80299915RefChem:263542DTXCID002510502-methyl-5-nitrobenzene-1-sulfonyl fluorideMFCD259635552-methyl-5-nitro-benzenesulfonyl fluorideNSC133676SCHEMBL29452051AKOS037478194NSC-133676
Show more names
Benzenesulfonyl fluoride, 2-methyl-5-nitro-2-Methyl-5-nitrobenzenesulfonyl fluoride 95%
2-methyl-5-nitrobenzene-1-sulfonylfluorideEN300-224427
Database identifiers
- CAS
453-53-2- PubChem CID
- 281130
- DTXSID
DTXSID80299915- EC Number
- 809-362-1
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 88.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 318
Physicochemical properties
- Density
- 1.467 g/L · 1.467 g/L at 25 °C
- refractive index
- 1.538 · n /D 1.538
- form
- liquid
- Boiling point
- 327 · 327.0±35.0 °C(Predicted)
- Melting point
- 57 · 57-58 °C
- InChI
- 1S/C7H6FNO4S/c1-5-2-3-6(9(10)11)4-7(5)14(8,12)13/h2-4H,1H3
- InChIKey
- DVIHYWIICFLCGC-UHFFFAOYSA-N
- UNSPSC Code
- 12352100 · 12352100
- Symbol(GHS)
- 5 · GHS05
- Signal word
- Danger
- Hazard statements
- 314 · H314
- Precautionary statements
- 260 · P260-P264-P280-P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P305+P351+P338-P405-P501
- WGK Germany
- 3 · WGK 3
- Storage Class
- 8 A · 8A - Combustible corrosive hazardous materials
- Hazard Classifications
- 1 B · Skin Corr. 1B
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
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, 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.
Hazard information
Hazard Classes and CategoriesSkin Corr. 1B (100%)
Safety data
- wgk
- WGK 3
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- Storage Class
- 8A - Combustible corrosive hazardous materials
- Hazard statements
- H314
- Hazard Classifications
- Skin Corr. 1B
- Precautionary statements
- P260-P264-P280-P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P305+P351+P338-P405-P501
Chemistry & industry
Applications
UsesSulfonyl fluoride motif can be used as a connector for the assembly of -SO2- linked small molecules with proteins or nucleic acids. This new click chemistry approach through sulfates is a complimentary approach to using amides and phosphate groups as linkers.
Upstream & downstream products
Downstream products
Suppliers4 total
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
珠海奥博凯生物医药技术有限公司400-0628126 · [email protected]
杭州陶瑞生物科技有限公司QQ1259737804 15268198094 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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