4-Methyl-2-mercaptobenzothiazole
Basic information
- CAS
2268-77-1- Standard SMILES
Cc1cccc2sc(=S)[nH]c12- InChIKey
JACGKHGTBZGVMW-UHFFFAOYSA-N- Molecular formula
- C8H7NS2
- Average molar mass
- 181.3 g/mol
- Monoisotopic mass
- 181.00199157
Names & identifiers
- Preferred name
- 4-Methyl-2-mercaptobenzothiazole
- IUPAC
- 4-methyl-3H-1,3-benzothiazole-2-thione
- English name
- 4-Methyl-2-mercaptobenzothiazole
- Molecular formula
- C8H7NS2
- Molecular weight
- 181.28
Names & synonyms
2268-77-14-METHYL-2-MERCAPTOBENZOTHIAZOLEDTXSID80408681RefChem:1071088DTXCID303595334-Methylbenzo[d]thiazole-2(3H)-thione4-methyl-3H-1,3-benzothiazole-2-thione4-METHYL-1,3-BENZOTHIAZOLE-2-THIOL4-Methylbenzothiazole-2-thiolMFCD22003305MLS0033738232(3H)-Benzothiazolethione, 4-methyl-
Show more names
2(3H)-Benzothiazolethione,4-methyl-(9CI)4-methyl-2-mercaptoylbenzenebenzothiazole2268-77-1 2(3H)-Benzothiazolethione,4-methyl-
2-mercapto-4-methylbenzothiazoleNSC503426SCHEMBL5462704-Methyl-2-mercaptobenzothiazol4-Methyl-2-merkaptobenzothiazolCHEMBL1867807SCHEMBL17941559JACGKHGTBZGVMW-UHFFFAOYSA-N
Database identifiers
- CAS
2268-77-1- PubChem CID
- 5138501
- DTXSID
DTXSID80408681- ChEMBL
CHEMBL1867807- Nikkaji
- J1.642.730F
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 69.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 181
Experimental & physicochemical properties
SpringerMaterials PropertiesDensity
Physicochemical properties
- Melting point
- 161 °C · 161 °C
- Boiling point
- 308.7 · 308.7±35.0 °C(Predicted)
- Density
- 1.39 · 1.39±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 9.67 · 9.67±0.20(Predicted)
- Appearance
- White to yellow Solid
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 280 · P280-P305+P351+P338
- HS Code
- 2934208090 · 2934208090
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
- hs_code
- 2934208090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302
- Precautionary statements
- P280-P305+P351+P338
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Related reactions
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Compound notes
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