2-(4-Chlorophenyl)benzothiazole - CAS 6265-91-4

Catalog:	BB031719
Product Name:	2-(4-Chlorophenyl)benzothiazole
CAS:	6265-91-4
Synonyms:	2-(4-chlorophenyl)-1,3-benzothiazole; 2-(4-chlorophenyl)-1,3-benzothiazole

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Computed Properties

IUPAC Name:	2-(4-chlorophenyl)-1,3-benzothiazole
Description:	2-(4-Chlorophenyl)benzothiazole (CAS# 6265-91-4) is a useful research chemical.
Molecular Weight:	245.73
Molecular Formula:	C13H8ClNS
Canonical SMILES:	C1=CC=C2C(=C1)N=C(S2)C3=CC=C(C=C3)Cl
InChI:	InChI=1S/C13H8ClNS/c14-10-7-5-9(6-8-10)13-15-11-3-1-2-4-12(11)16-13/h1-8H
InChI Key:	GEYFXQNOTPBYPC-UHFFFAOYSA-N
Boiling Point:	381.9 °C at 760 mmHg
Density:	1.339 g/cm³
Solubility:	Other solvents(Soluble) : Toluene
MDL:	MFCD00030229
LogP:	4.61670

Publication Number	Title	Priority Date
CN-113121318-A	Biheteroaromatic hydrocarbon compound and preparation method thereof	20210415
CN-112442023-A	Heterocyclic derivative and organic electroluminescent device thereof	20201130
CN-112442023-B	Heterocyclic derivative and organic electroluminescent device thereof	20201130
CN-111793040-A	Preparation method of 2-substituted benzothiazole	20200811
CN-110698426-A	Method for preparing 1, 3-benzothiazole derivative by efficient catalysis of potassium tert-butoxide	20191104

PMID	Publication Date	Title	Journal
22772805	20121101	Synthesis and photophysical properties of yellow-emitting iridium complexes. Effect of the temperature on the character of triplet emission	Journal of fluorescence
21684753	20110715	Synthesis of novel inhibitors of β-glucuronidase based on benzothiazole skeleton and study of their binding affinity by molecular docking	Bioorganic & medicinal chemistry
20049205	20091201	Toxicology in the fast lane: application of high-throughput bioassays to detect modulation of key enzymes and receptors	Environmental health perspectives
19215089	20090312	A basis for reduced chemical library inhibition of firefly luciferase obtained from directed evolution	Journal of medicinal chemistry
2714275	19890415	2-(4'-chlorophenyl)benzothiazole is a potent inducer of cytochrome P450IA1 in a human and a mouse cell line. Anomalous correlation between protein and mRNA induction	European journal of biochemistry

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P264, P270, P273, P280, P301+P312, P305+P351+P338, P330, P337+P313, and P501
Signal Word:	Warning

Complexity:	240
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	245.0065981
Formal Charge:	0
Heavy Atom Count:	16
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	245.0065981
Rotatable Bond Count:	1
Topological Polar Surface Area:	41.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	4.9