Basic information
- CAS
454-66-0- Standard SMILES
Cc1cccc(S(=O)(=O)F)c1- InChIKey
FLCUZUIABCLFMQ-UHFFFAOYSA-N- Molecular formula
- C7H7FO2S
- Average molar mass
- 174.19 g/mol
- Monoisotopic mass
- 174.0150788
Names & identifiers
- Preferred name
- 3-Methylbenzene-1-sulfonyl fluoride
- IUPAC
- 3-methylbenzenesulfonyl fluoride
- English name
- 3-methylbenzenesulfonyl fluoride
- Molecular formula
- C7H7FO2S
- Molecular weight
- 174.19
Names & synonyms
3-methylbenzenesulfonyl fluoride3-Methylbenzene-1-sulfonyl fluorideRefChem:504138809-356-9454-66-0m-Toluenesulfonyl fluorideSCHEMBL4619061SCHEMBL30387998DTXSID703020683-Methylbenzene-1-sulfonylfluorideNSC1482993-Methylbenzenesulfonyl fluoride, 95%
Show more names
3-MethylphenylsulfonylfluoridBenzenesulfonyl fluoride, 3-methyl-3-Methylbenzenesulfonyl fluoride 95%
BY-0269NSC-148299EN300-344022Z1862003147
Database identifiers
- CAS
454-66-0- PubChem CID
- 288010
- DTXSID
DTXSID70302068- EC Number
- 809-356-9
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 42.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 217
Physicochemical properties
- Boiling point
- 78.5 · 78.5-79 °C(Press: 1.4 Torr)
- Density
- 1.2575 at · 1.2575 at 25 °C
- refractive index
- 1.4943 · n/D 1.4943
- Flash point
- 110 °C · 110°C
- form
- liquid
- InChI
- 1S/C7H7FO2S/c1-6-3-2-4-7(5-6)11(8,9)10/h2-5H,1H3
- InChIKey
- FLCUZUIABCLFMQ-UHFFFAOYSA-N
- SMILES
- O=S(C1=CC=CC(C)=C1)(F)=O
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05,GHS07
- Signal word
- Danger
- Hazard statements
- 302 · H302-H314
- Precautionary statements
- 280 · P280-P301+P312+P330-P301+P330+P331-P303+P361+P353-P305+P351+P338
- RIDADR
- 3265 · UN 3265 8 / PGII
- WGK Germany
- 3 · 3
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]
P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P363, P405, 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
- wgk
- 3
- ridadr
- UN 3265 8 / PGII
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07
- Storage Class
- 8A - Combustible corrosive hazardous materials
- Hazard statements
- H302-H314
- Hazard Classifications
- Acute Tox. 4 OralSkin Corr. 1B
- Precautionary statements
- P280-P301+P312+P330-P301+P330+P331-P303+P361+P353-P305+P351+P338
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.
Suppliers15 total
Aladdin Scientific[email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
Aceschem Inc.+1-817863-6948 +1-（817）863-6948 · [email protected]
武汉泰凯塞科技有限公司027-86697669 13986148687 · [email protected]
Labnetwork lnc.+86-27-50766799 +86-18062016861 · [email protected]
北京福源坊科技有限公司010-57903446 15869909019 · [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]
上海阿拉丁生化科技股份有限公司6206333 13167063860 · [email protected]
Capot Chemical Co.,Ltd.+86-（0）57185586718 +86-13336195806 · [email protected]
杭州陶瑞生物科技有限公司QQ1259737804 15268198094 · [email protected]
Coresyn Pharmatech Co., Ltd.+86-571-86626709 +86-18157142896 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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