4-Methylbenzothiazole

HCID 18272

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Basic information

CAS: 3048-48-4
Standard SMILES: Cc1cccc2scnc12
InChIKey: PIUXNZAIHQAHBY-UHFFFAOYSA-N
Molecular formula: C8H7NS
Average molar mass: 149.21 g/mol
Monoisotopic mass: 149.02992022

Names & identifiers

Preferred name: 4-Methylbenzothiazole
IUPAC: 4-methyl-1,3-benzothiazole
English name: Benzothiazole, 4-methyl- (7CI,8CI,9CI)
Molecular formula: C8H7NS
Molecular weight: 149.21

Names & synonyms

3048-48-44-METHYLBENZOTHIAZOLEDTXSID00184551RefChem:294556DTXCID401070424-methylbenzo[d]thiazole4-methyl-1,3-benzothiazoleBenzothiazole, 4-methyl-4-methyl-BenzothiazoleMFCD11975739Benzothiazole, 4-methyl- (7CI,8CI,9CI)4-methyl benzothiazole

Show more names

4-methylbenzenebenzothiazole

SCHEMBL211528SCHEMBL288903SCHEMBL288904SCHEMBL2595195SCHEMBL9588550SCHEMBL29967087PIUXNZAIHQAHBY-UHFFFAOYSA-NAS-92177

Database identifiers

CAS: 3048-48-4
PubChem CID: 18272
DTXSID: DTXSID00184551
Nikkaji: J1.559.405E

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 41.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 10
Formal charge: 0
Complexity: 126

Physicochemical properties

Boiling point: 247.9 · 247.9±9.0 °C(Predicted)
Density: 1.217 · 1.217±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 1.4 · 1.40±0.10(Predicted)
Appearance: Light yellow to yellow Liquid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
HS Code: 29342000 · 29342000

Safety & regulation

Safety data

hs_code: 29342000
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Applications

Uses4-Methylbenzothiazole is an intermediate used to synthesize 4-Benzothiazoleacetic Acid (B200500) which is used in the synthesis of acyloxyalkyl and aspartyl amidooxyalkyl ketones with ICE-inhibiting activities.