2-Bromobenzothiazole - CAS 2516-40-7

Catalog:	BB018768
Product Name:	2-Bromobenzothiazole
CAS:	2516-40-7
Synonyms:	2-bromo-1,3-benzothiazole

Technical Data

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Computed Properties

IUPAC Name:	2-bromo-1,3-benzothiazole
Description:	2-Bromobenzothiazole (CAS# 2516-40-7) is a useful research chemical.
Molecular Weight:	214.08
Molecular Formula:	C7H4BrNS
Canonical SMILES:	C1=CC=C2C(=C1)N=C(S2)Br
InChI:	InChI=1S/C7H4BrNS/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H
InChI Key:	DRLMMVPCYXFPEP-UHFFFAOYSA-N
Boiling Point:	293.7 °C at 760 mmHg
Density:	1.748 g/cm³
MDL:	MFCD02681887
LogP:	3.05880

Publication Number	Title	Priority Date
CN-113045993-A	Polishing solution for processing ultra-smooth low-damage bearing steel surface and application thereof	20210325
CN-113121326-A	Method for preparing alpha-aryl ketone compound by using palladium complex	20210318
CN-113121454-A	Method for preparing barbituric acid alkylated derivative by using ferrous complex	20210318
CN-112939829-A	Synthetic method of aryl trifluoromethyl thioether	20210304
CN-112871218-A	Neutral nickel complex containing ortho-carborane-based benzothiazole, and preparation and application thereof	20210209

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GHS Hazard Statement:	H301 (93.02%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement:	P264, P270, P280, P301+P310, P305+P351+P338, P321, P330, P337+P313, P405, and P501
Signal Word:	Danger

Complexity:	131
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	212.92478
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	212.92478
Rotatable Bond Count:	0
Topological Polar Surface Area:	41.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.3