4-(4-Bromophenyl)-2-thiazoleacetonitrile - CAS 94833-31-5

Catalog:	BB041559
Product Name:	4-(4-Bromophenyl)-2-thiazoleacetonitrile
CAS:	94833-31-5
Synonyms:	2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]acetonitrile

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Computed Properties

IUPAC Name:	2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]acetonitrile
Description:	4-(4-Bromophenyl)-2-thiazoleacetonitrile (CAS# 94833-31-5) is a useful research chemical.
Molecular Weight:	279.16
Molecular Formula:	C11H7BrN2S
Canonical SMILES:	C1=CC(=CC=C1C2=CSC(=N2)CC#N)Br
InChI:	InChI=1S/C11H7BrN2S/c12-9-3-1-8(2-4-9)10-7-15-11(14-10)5-6-13/h1-4,7H,5H2
InChI Key:	VBHJUUAUIGGAPS-UHFFFAOYSA-N
Boiling Point:	424 °C at 760 mmHg
Density:	1.552 g/cm³
Appearance:	White to brown powder or crystals
MDL:	MFCD00551793
LogP:	3.63868

Publication Number	Title	Priority Date
AU-2016358242-A1	N-substituted indole derivatives as PGE2 receptor modulators	20151120
CA-3002610-A1	N-substituted indole derivatives as pge2 receptor modulators	20151120
EP-3377483-A1	N-substituted indole derivatives as pge2 receptor modulators	20151120
KR-20180081810-A	N-substituted indole derivatives as PGE2 receptor modulators	20151120
TW-201726661-A	N-substituted anthracene derivatives as PGE2 receptor modulators	20151120

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GHS Hazard Statement:	H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P310, P302+P352, P304+P340, P305+P351+P338, P310, P312, P321, P330, P332+P313, P362, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	255
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	277.95133
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	277.95133
Rotatable Bond Count:	2
Topological Polar Surface Area:	64.9 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3