Benzisothiazole

HCID 9225CAS 272-16-2

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Basic information

Standard SMILES: c1ccc2sncc2c1
InChIKey: CSNIZNHTOVFARY-UHFFFAOYSA-N
Molecular formula: C7H5NS
Average molar mass: 135.19 g/mol
Monoisotopic mass: 135.01427016

Overview

benzisothiazole has been reported in Apium graveolens and Mangifera indica with data available.

Names & identifiers

Preferred name: Benzisothiazole
IUPAC: 1,2-benzothiazole
English name: Benzo[d]Isothiazole
Molecular formula: C7H5NS
Molecular weight: 135.19

Names & synonyms

benzisothiazoleRefChem:4112851,2-BENZISOTHIAZOLEBenzo[d]isothiazole272-16-21,2-benzothiazoleCCRIS 6347271-61-4MFCD00270827benzisothiazolineBenzisothiazole-1,21-Thia-2-azaindene

Show more names

SCHEMBL22858DTXSID70742909-THIA-8-AZABICYCLO[4.3.0]NONA-1,3,5,7-TETRAENEAKOS006273079CS-0155958D832331,2-benzisothiazolinFT-0695436

Database identifiers

CAS: 272-16-2
PubChem CID: 9225
DTXSID: DTXSID7074290
Nikkaji: J133.635E

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 41.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 9
Formal charge: 0
Complexity: 105

Experimental & physicochemical properties

Chemical ClassesNitrogen Compounds -> Thiazoles

Physical DescriptionMelting point = 38 deg C; [ChemIDplus]

Physicochemical properties

Melting point: 38 °C · 38°C
Boiling point: 220 °C · 220°C (rough estimate)
Density: 1.1834 · 1.1834 (rough estimate)
refractive index: 1.55 · 1.5500 (estimate)
storage temp.: Sealed in dry,Room Temperature
pka: 4.37 · 4.37±0.30(Predicted)
Appearance: Off-white to light yellow Solid
EPA Substance Registry System: 1 · 1,2-Benzisothiazole (272-16-2)
Signal word: Warning
Hazard statements: 302 · H302-H312-H332
Precautionary statements: 280 · P280-P261-P304-P340-P301-P330-P302-P352-P312-P362+P364