Basic information
- CAS
6187-89-9- Standard SMILES
Cc1nsc2ccccc12- InChIKey
DAEGDNYLKMKZRG-UHFFFAOYSA-N- Molecular formula
- C8H7NS
- Average molar mass
- 149.21 g/mol
- Monoisotopic mass
- 149.0299204
Names & identifiers
- Preferred name
- 1,2-Benzisothiazole, 3-methyl-
- IUPAC
- 3-methyl-1,2-benzothiazole
- English name
- 3-Methyl-1,2-benzisothiazole
- Molecular formula
- C8H7NS
- Molecular weight
- 149.21
Names & synonyms
3-Methyl-1,2-benzisothiazole3-methyl-1,2-benzothiazole6187-89-91,2-Benzisothiazole, 3-methyl-DTXSID90210853RefChem:411287DTXCID20133344834-850-63-methylbenzoisothiazoleSCHEMBL12329SCHEMBL446289SCHEMBL854914
Show more names
3-methylbenzo[d]isothiazole
DAEGDNYLKMKZRG-UHFFFAOYSA-NGAA18789DB-194126EN300-94217G47220
Database identifiers
- CAS
6187-89-9- PubChem CID
- 80321
- DTXSID
DTXSID90210853- EC Number
- 834-850-6
- Nikkaji
- J133.636C
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 41.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 126
Physicochemical properties
- Melting point
- 115 · 115-116 °C
- Boiling point
- 243 °C · 243 °C
- Density
- 1.217 · 1.217±0.06 g/cm3(Predicted)
- pka
- 5.21 · 5.21±0.50(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 312 · H312-H319-H335-H302-H315-H332
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501-P261-P271-P304+P340-P312-P280-P302+P352-P312-P322-P363-P501
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
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 1 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
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H312-H319-H335-H302-H315-H332
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501-P261-P271-P304+P340-P312-P280-P302+P352-P312-P322-P363-P501
Chemistry & industry
Suppliers1 total
北京融合创业科技有限公司+86-10-80447090 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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