Basic information
- CAS
835617-36-2- Standard SMILES
Cc1cc(C)c(S(=O)(=O)[O-])c(C)c1- InChIKey
LXFQSRIDYRFTJW-UHFFFAOYSA-M- Molecular formula
- C9H11O3S-
- Average molar mass
- 199.25 g/mol
- Monoisotopic mass
- 199.04343879
Names & identifiers
- Preferred name
- 2,4,6-Trimethylbenzene-1-sulfonate
- IUPAC
- 2,4,6-trimethylbenzenesulfonate
- English name
- 2-Mesitylenesulfonic acid dihydrate, 97
- Molecular formula
- C9H12O3S.2H2O
- Molecular weight
- 236.29
Names & synonyms
DTXSID6010035662,4,6-Trimethylbenzene-1-sulfonateRefChem:1059635DTXCID901430477835617-36-22,4,6-trimethylbenzenesulfonatemesitylene sulfonatemesitylene-sulfonateLXFQSRIDYRFTJW-UHFFFAOYSA-MAQ-390/116989102-Mesitylenesulfonic acid dihydrate, 97Mesitylenesulfonic acid dihydrate, 98+%
Database identifiers
- CAS
835617-36-2- PubChem CID
- 3876246
- DTXSID
DTXSID601003566- EC Number
- 679-319-8
- Nikkaji
- J283.257G
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 65.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 13
- Formal charge
- -1
- Complexity
- 240
Physicochemical properties
- Melting point
- 74 · 74-77°C
- storage temp.
- 2 · 2-8°C
- form
- solid
- Sensitive
- Light Sensitive & Hygroscopic
- BRN
- 1961501 · 1961501
- InChI
- 1S/C9H12O3S.2H2O/c1-6-4-7(2)9(8(3)5-6)13(10,11)12;;/h4-5H,1-3H3,(H,10,11,12);2*1H2
- InChIKey
- LIKWMDGAWXCECN-UHFFFAOYSA-N
- SMILES
- [H]O[H].[H]O[H].Cc1cc(C)c(c(C)c1)S(O)(=O)=O
- CAS DataBase Reference
- 835617 · 835617-36-2
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05
- Signal word
- Danger
- Hazard statements
- 314 · H314
- Precautionary statements
- 260 · P260-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363
- PPE
- 3 · Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
Safety & regulation
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 43 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Corr. 1B (100%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
- wgk
- 3
- ridadr
- UN2585
- risk_code
- 34
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- hazard_code
- C
- safety_code
- 26-36/37/39-45
- hazard_class
- 8
- Storage Class
- 8A - Combustible corrosive hazardous materials
- packing_group
- III
- Hazard statements
- H314
- Hazard Classifications
- Skin Corr. 1B
- Precautionary statements
- P260-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363
Chemistry & industry
Applications
Uses2-Mesitylenesulfonic acid dehydrate was used in the preparation of tert-Butyl (2S,4S)-N,N-di-tert-butoxycarbonyl-5-fluoroleucine.
Suppliers38 total
南京凯美西化工有限公司02558748998 18951874644 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
广东云星生物技术有限公司0751-18902340975/189023400307 18902340307 · [email protected]
上海泰坦科技股份有限公司400-6009262 15618770481 · [email protected]
Aceschem Inc.+1-817863-6948 +1-（817）863-6948 · [email protected]
山东西亚化学有限公司13355009207 13355009207 · [email protected]
天津希恩思生化科技有限公司400 638 7771 · [email protected]
上海丽康新材料有限公司+86-16631818819 +86-17736933208 · [email protected]
Related reactions
27 records
Compound notes
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