2(3H)-Benzothiazolone, 3-methyl-
Basic information
- CAS
2786-62-1- Standard SMILES
Cn1c(=O)sc2ccccc21- InChIKey
LSMMRJUHLKJNLR-UHFFFAOYSA-N- Molecular formula
- C8H7NOS
- Average molar mass
- 165.21 g/mol
- Monoisotopic mass
- 165.02483502
Names & identifiers
- Preferred name
- 2(3H)-Benzothiazolone, 3-methyl-
- IUPAC
- 3-methyl-1,3-benzothiazol-2-one
- English name
- 3-Methyl-2(3H)-benzothiazolone
- Molecular formula
- C8H7NOS
- Molecular weight
- 165.21
Names & synonyms
2786-62-13-Methyl-2(3H)-benzothiazolone2(3H)-Benzothiazolone, 3-methyl-DTXSID90182167RefChem:1058713DTXCID001046583-Methylbenzo[d]thiazol-2(3H)-one3-Methyl-2-benzothiazolinone3-methyl-1,3-benzothiazol-2-one3-Methyl-1,3-benzothiazol-2(3H)-oneMFCD000229142-Benzothiazolinone, N-methyl-
Show more names
Phenylephrine Impurity 1033-Methylbenzothiazolin-2-one3-METHYL-2(3H)-BENZOTHIAZOLONE 98%3-Methyl-(2H)benzothiazolone, GC 98%
3-Methyl-3H-benzothiazol-2-one18644-20-73-methyl-3-hydrobenzothiazol-2-oneNSC81225SCHEMBL613393-methyl-2(h)benzothiazoloneCHEMBL14679SCHEMBL1450408
Database identifiers
- CAS
2786-62-1- PubChem CID
- 76031
- DTXSID
DTXSID90182167- ChEMBL
CHEMBL14679- Nikkaji
- J833.579F
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 45.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 183
Experimental & physicochemical properties
LogP1.98
Physicochemical properties
- Melting point
- 74 · 74-77 °C (lit.)
- Boiling point
- 130 °C · 130 °C(Press: 0.5 Torr)
- Density
- 1.315 · 1.315±0.06 g/cm3(Predicted)
- pka
- -1.26 · -1.26±0.20(Predicted)
- InChI
- 1S/C8H7NOS/c1-9-6-4-2-3-5-7(6)11-8(9)10/h2-5H,1H3
- InChIKey
- LSMMRJUHLKJNLR-UHFFFAOYSA-N
- SMILES
- CN1C(=O)Sc2ccccc12
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- WGK 3
- hs_code
- 2934999090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 13 - Non Combustible Solids
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
Chemistry & industry
Applications
Uses3-Methyl-2(3H)-benzothiazolone may be used for the synthesis of 2,3-dihydro-3-methyl-2- oxobenzo[d]oxazole-6-carbaldehyde and the 2,3-dihydro-3-methyl-2-oxobenzo[d]thiazole-6-carbaldehyde. It may be used for the synthesis of imidazole derivatives having 2(3H)-benzothiazolone moiety, which are potential antifungal agents.
General Description3-Methyl-2(3H)-benzothiazolone is a five-membered heterocyclic compound. Its crystals belong to the orthorhombic crystal system and space group Pbca.
Upstream & downstream products
Downstream products
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Related reactions
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Compound notes
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