3-Methylisothiazole
Basic information
- CAS
693-92-5- Standard SMILES
Cc1ccsn1- InChIKey
WOTIUKDGJBXFLG-UHFFFAOYSA-N- Molecular formula
- C4H5NS
- Average molar mass
- 99.16 g/mol
- Monoisotopic mass
- 99.01427034
Names & identifiers
- Preferred name
- 3-Methylisothiazole
- IUPAC
- 3-methyl-1,2-thiazole
- English name
- 3-Methylisothiazole
- Molecular formula
- C4H5NS
- Molecular weight
- 99.15
Names & synonyms
3-METHYLISOTHIAZOLEIsothiazole, 3-methyl-DTXSID30219360RefChem:281155DTXCID50141851879-123-4WOTIUKDGJBXFLG-UHFFFAOYSA-N693-92-53-methyl-1,2-thiazole3-METHYL-ISOTHIAZOLEMFCD00955579methylisothiazole
Show more names
3-methyl-isothiazol2,3-DiMethyl-isothiazoliuMSCHEMBL256940SCHEMBL292023SCHEMBL292531SCHEMBL432909SCHEMBL1568070SCHEMBL15902234
Database identifiers
- CAS
693-92-5- PubChem CID
- 12747
- DTXSID
DTXSID30219360- EC Number
- 879-123-4
- Nikkaji
- J139.732J
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 41.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 6
- Formal charge
- 0
- Complexity
- 46.8
Physicochemical properties
- Melting point
- 167 · 167-168℃ (water )
- Boiling point
- 134 ℃ · 134℃
- Density
- 1.121 · 1.121±0.06 g/cm3 (20 ºC 760 Torr)
- refractive index
- 1.518 · 1.5180 (589.3 nm 21℃)
- Flash point
- -15.8 · -15.8±13.0℃
- solubility
- Chloroform (Sparingly), Methanol (Slightly)
- form
- Oil
- pka
- 4.67 · 4.67±0.12(Predicted)
- color
- Dark Yellow
- CAS DataBase Reference
- 693 · 693-92-5
- Comptox DTXSID
- 30219360 · DTXSID30219360
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 317 · H317-H319
- Precautionary statements
- 280 · P280-P305+P351+P338
- HS Code
- 2934999090 · 2934999090
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
H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Safety data
- hs_code
- 2934999090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H317-H319
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Applications
Uses3-Methylisothiazole is a reagent used in the synthesis of 1b-Methylcarbapenems with isothiazoloethenyl side chains, displaying potent antibacterial activity.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
16 records
Compound notes
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