Basic information
- CAS
58379-80-9- Standard SMILES
[C-]#[N+]C(C)S(=O)(=O)c1ccc(C)cc1- InChIKey
NGOUPILQFWOEET-UHFFFAOYSA-N- Molecular formula
- C10H11NO2S
- Average molar mass
- 209.27 g/mol
- Monoisotopic mass
- 209.05104959
Names & identifiers
- Preferred name
- 1-(1-Isocyanoethanesulfonyl)-4-methylbenzene
- IUPAC
- 1-(1-isocyanoethylsulfonyl)-4-methylbenzene
- English name
- 1-Methyl-1-tosylmethyl isocyanide
- Molecular formula
- C10H11NO2S
- Molecular weight
- 209.26
Names & synonyms
58379-80-91-(1-isocyanoethanesulfonyl)-4-methylbenzeneDTXSID20453453RefChem:222507DTXCID10404272688-477-71-Methyl-1-tosylmethylisocyanide1-METHYL-1-TOSYLMETHYL ISOCYANIDE1-(1-isocyanoethylsulfonyl)-4-methylbenzene1-[(1-isocyanoethyl)sulfonyl]-4-methylbenzene1-((1-Isocyanoethyl)sulfonyl)-4-methylbenzeneMFCD05664017
Show more names
methyl-TOSMIC1-Isocyanoethyl 4-methylphenyl sulfone1-METHYL-1-TOSYLMETHYL ISOCYANIDE ISO 9001：2015 REACH1-(1-isocyanoethylsulfonyl)-4-methyl-benzene - [K72435]
1-(1-isocyanoethylsulfonyl)-4-methyl-benzeneBenzene, 1-[(1-isocyanoethyl)sulfonyl]-4-methyl-CS-D16181-(Toluene-4-sulfonyl)ethylisocyanideGS-44701-(1-isocyano-ethanesulfonyl)-4-methyl-benzene1-(1-isocyano-ethane-sulfonyl)-4-methyl-benzene1-Tosylethyl isocyanide
Database identifiers
- CAS
58379-80-9- PubChem CID
- 11052885
- DTXSID
DTXSID20453453
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 46.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 325
Physicochemical properties
- Melting point
- 46 °C · 46 °C
- storage temp.
- -20 °C · Storage temp. -20°C
- form
- solid
- color
- Pale yellow
- InChI
- InChI=1S/C10H11NO2S/c1-8-4-6-10(7-5-8)14(12,13)9(2)11-3/h4-7,9H,1-2H3
- InChIKey
- NGOUPILQFWOEET-UHFFFAOYSA-N
- SMILES
- S(=O)(=O)(C1C=CC(C)=CC=1)C(C)[N+]#[C-]
- Symbol(GHS)
- 6 · GHS06,GHS07
- Signal word
- Danger
- Hazard statements
- 301 · H301+H311+H331-H315-H319
- Precautionary statements
- 501 · P501-P261-P270-P271-P264-P280-P337+P313-P305+P351+P338-P332+P313-P362-P301+P310+P330-P302+P352+P312-P304+P340+P311-P403+P233-P405
- HS Code
- 2929900090 · 2929900090
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
H301 (66.7%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P262, P264, P270, P271, P280, P301+P316, P302+P352, P304+P340, P316, P317, P321, P330, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 3 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. 3 (66.7%)
Safety data
- hs_code
- 2929900090
- Signal word
- Danger
- Symbol(GHS)
- GHS06,GHS07
- Hazard statements
- H301+H311+H331-H315-H319
- Precautionary statements
- P501-P261-P270-P271-P264-P280-P337+P313-P305+P351+P338-P332+P313-P362-P301+P310+P330-P302+P352+P312-P304+P340+P311-P403+P233-P405
Chemistry & industry
Applications
UsesIt is an intermediate widely used in organic synthesis, especially in the synthesis of five-membered organic heterocyclic compounds, and has been applied in the synthesis of pharmaceuticals and other fine chemical products.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers68 total
陕西缔都新材料有限公司81124267 17392282731 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]
Suzhou ARTK Medchem Co., Ltd.+86-18168183658 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
上海海皋科技有限公司021-57646680 18306277365 · [email protected]
Related reactions
35 records
Compound notes
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