2,4,6-Trimethylbenzenesulfonyl fluoride
Basic information
- CAS
384-98-5- Standard SMILES
Cc1cc(C)c(S(=O)(=O)F)c(C)c1- InChIKey
TXJKOBLXPGOYOS-UHFFFAOYSA-N- Molecular formula
- C9H11FO2S
- Average molar mass
- 202.25 g/mol
- Monoisotopic mass
- 202.04637893
Names & identifiers
- Preferred name
- 2,4,6-Trimethylbenzenesulfonyl fluoride
- IUPAC
- 2,4,6-trimethylbenzenesulfonyl fluoride
- English name
- 2,4,6-Trimethylbenzenesulfonyl fluoride
- Molecular formula
- C9H11FO2S
- Molecular weight
- 202.25
Names & synonyms
2,4,6-trimethylbenzenesulfonyl fluoride384-98-52,4,6-trimethylbenzene-1-sulfonyl fluoride2,4,6-TRIMETHYL-BENZENESULFONYL FLUORIDE2-MESITYLENESULFONYL FLUORIDESCHEMBL16140106MFCD00085883SBB092955fluoro(2,4,6-trimethylphenyl)sulfoneAKOS0225383592,4,6-TRIMETHYL-BENZENESULFONYLFLUORIDE2,4,6-Trimethylbenzenesulfonyl fluoride, 95%
Show more names
Benzenesulfonyl fluoride, 2,4,6-trimethyl-
EN300-224438AG-690/11353088
Database identifiers
- CAS
384-98-5- PubChem CID
- 4622178
- EC Number
- 809-227-7
- Nikkaji
- J666.865H
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 42.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 256
Physicochemical properties
- Melting point
- 65 · 65-70°C
- InChI
- 1S/C9H11FO2S/c1-6-4-7(2)9(8(3)5-6)13(10,11)12/h4-5H,1-3H3
- InChIKey
- TXJKOBLXPGOYOS-UHFFFAOYSA-N
- SMILES
- FS(C1=C(C)C=C(C)C=C1C)(=O)=O
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05,GHS07
- Signal word
- Danger
- Hazard statements
- 302 · H302+H312+H332-H314
- Precautionary statements
- 280 · P280-P305+P351+P338-P310
- RIDADR
- 3261 · UN 3261 8 / PGII
- WGK Germany
- 3 · 3
- Storage Class
- 8 A · 8A - Combustible corrosive hazardous materials
- Hazard Classifications
- 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Dam. 1Skin 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
H302+H312+H332 (100%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 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 3261 8 / PGII
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07
- Storage Class
- 8A - Combustible corrosive hazardous materials
- Hazard statements
- H302+H312+H332-H314
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Dam. 1Skin Corr. 1B
- Precautionary statements
- P280-P305+P351+P338-P310
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
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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