61427

Benzothiazole

analytical standard

• Empirical Formula (Hill Notation): C₇H₅NS
• CAS Number: 95-16-9
• Molecular Weight: 135.19
• Beilstein/REAXYS Number: 109468
• EC Number: 202-396-2
• MDL number: MFCD00005775
• UNSPSC Code: 85151701
• PubChem Substance ID: 329759489
• NACRES: NA.24

Properties

• grade: analytical standard
• Quality Level: 100
• vapor density: 4.66 (vs air)
• vapor pressure: 34 mmHg ( 131 °C)
• assay: ≥97.0% (GC)
• shelf life: limited shelf life, expiry date on the label
• impurities: ≤0.1% aniline; ≤5.0% water
• refractive index: n20/D 1.639-1.645; n20/D 1.642 (lit.)
• bp: 231 °C (lit.)
• mp: 2 °C (lit.)
• density: 1.238 g/mL at 25 °C (lit.)
• application(s): cleaning products; cosmetics; flavors and fragrances; food and beverages; personal care
• format: neat
• SMILES string: c1ccc2scnc2c1
• InChI: 1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H
• InChI key: IOJUPLGTWVMSFF-UHFFFAOYSA-N

Description

General description

Benzothiazole is a naturally occurring bicyclic heteroaromatic compound with various pharmacological activities including anticancer, antimicrobial, anticonvulsant, antiviral, antitubercular, antimalarial, antihelmintic, analgesic, anti-inflammatory, antidiabetic, and fungicidal effects. It is also a known aroma constituent of tea leaves and cranberries.

Application

Benzothiazole may be used as an analytical standard for the determination of the analyte in clothing textile samples, environmental water samples, and grapes/wine by various chromatography-based techniques.

Other Notes

Ion Mobility: ^TWCCS_N2 value of 121.0 Å2 [M+H]⁺

The collision cross section (CCS) measurement was provided by Waters Corporation, using the SYNAPT XS mass spectrometer.
For a description and overview of how ion mobility enables the measurement of the CCS of an ion visit ims.waters.com

Further information on the SYNAPT XS mass spectrometer can be found on the IMS microsite and product webpage.

^TWCCS measurements are expected to be within 2% of this reference value.

P/N 61427 is part of the Waters Extractables & Leachables UNIFI scientific library which can be downloaded from Waters Marketplace.

Safety Information

• pictograms: GHS06
• signalword: Danger
• hcodes: H301 + H311,H319,H332
• pcodes: P261 - P280 - P301 + P310 - P302 + P352 + P312 - P304 + P340 + P312 - P305 + P351 + P338
• Hazard Classifications: Acute Tox. 3 Dermal - Acute Tox. 3 Oral - Acute Tox. 4 Inhalation - Eye Irrit. 2
• Storage Class: 6.1C - Combustible acute toxic Cat.3 / toxic compounds or compounds which causing chronic effects
• wgk_germany: WGK 2
• flash_point_f: 224.6 °F - Pensky-Martens closed cup
• flash_point_c: 107 °C - Pensky-Martens closed cup