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Merck

61427

Benzothiazole

analytical standard

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About This Item

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

Product Name

Benzothiazole, analytical standard

InChI

1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H

SMILES string

c1ccc2scnc2c1

InChI key

IOJUPLGTWVMSFF-UHFFFAOYSA-N

grade

analytical standard

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

Quality Level

100

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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.

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.

Other Notes

Ion Mobility: TWCCSN2 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.

pictograms

Skull and crossbones
GHS06

signalword

Danger

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

WGK 2

flash_point_f

224.6 °F - Pensky-Martens closed cup

flash_point_c

107 °C - Pensky-Martens closed cup

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Certificates of Analysis (COA)

Lot/Batch Number
BCCL2275
BCCG8753
BCCC2416
BCBV7095

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Determination of benzothiazole in grapes and wines
Karagiannis S, et al.
ONEO one, 34(2), 69-73 (2000)
Bioactive thiazole and benzothiazole derivatives
Rouf A and Tanyeli C
European Journal of Medicinal Chemistry, 97, 911-927 (2015)
A comprehensive review in current developments of benzothiazole-based molecules in medicinal chemistry
Keri RS, et al.
European Journal of Medicinal Chemistry, 89, 207-251 (2015)
Rozanna Avagyan et al.
Journal of chromatography. A, 1307, 119-125 (2013-08-10)
A high performance liquid chromatography-tandem mass spectrometry method utilizing electrospray ionization in positive and negative mode has been developed for the separation and detection of benzothiazole and benzotriazole derivates. Ultra-sonication assisted solvent extraction of these compounds has also been developed
P Herrero et al.
Journal of chromatography. A, 1309, 22-32 (2013-08-27)
An analytical method has been developed that allows the simultaneous determination of five benzotriazole (BTRs), four benzothiazole (BTs) and five benzenesulfonamide (BSAs) derivates. The method is based on tandem solid-phase extraction (SPE) with Oasis HLB followed by a clean-up step
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