5-Chloro-3-phenyl-1,2,4-oxadiazole - CAS 827-44-1

Catalog:	BB036896
Product Name:	5-Chloro-3-phenyl-1,2,4-oxadiazole
CAS:	827-44-1
Synonyms:	5-chloro-3-phenyl-1,2,4-oxadiazole

Technical Data

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Computed Properties

IUPAC Name:	5-chloro-3-phenyl-1,2,4-oxadiazole
Description:	5-Chloro-3-phenyl-1,2,4-oxadiazole (CAS# 827-44-1) is a useful research chemical.
Molecular Weight:	180.59
Molecular Formula:	C8H5ClN2O
Canonical SMILES:	C1=CC=C(C=C1)C2=NOC(=N2)Cl
InChI:	InChI=1S/C8H5ClN2O/c9-8-10-7(11-12-8)6-4-2-1-3-5-6/h1-5H
InChI Key:	MOJYPXFSJLVCRN-UHFFFAOYSA-N
Density:	1.328±0.06 g/cm³ (20 °C 760 Torr)
MDL:	MFCD09971531
LogP:	2.39000

Publication Number	Title	Priority Date
WO-2019209948-A1	Compounds and uses thereof	20180425
WO-2019209948-A9	Compounds and uses thereof	20180425
TW-201927778-A	Cyclohexyl acid triazoles as LPA antagonists	20171219
CN-111712492-A	Cyclohexaneacetic acid triazolazoles as LPA antagonists	20171219
EP-3728224-A1	Cyclohexyl acid triazole azoles as lpa antagonists	20171219

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Related Functional Groups

Oxadiazole/Thiadiazole

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GHS Hazard Statement:	H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	150
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	180.0090405
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	180.0090405
Rotatable Bond Count:	1
Topological Polar Surface Area:	38.9 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.6