5-(Chloromethyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole - CAS 57611-19-5

Name: 5-(Chloromethyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole
Brand: BOC Sciences
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Catalog:	BB029760
Product Name:	5-(Chloromethyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole
CAS:	57611-19-5
Synonyms:	5-(chloromethyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole; 5-(chloromethyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole

Technical Data

IUPAC Name:	5-(chloromethyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole
Description:	5-(Chloromethyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole (CAS# 57611-19-5) is a useful research chemical.
Molecular Weight:	239.62
Molecular Formula:	C9H6ClN3O3
Canonical SMILES:	C1=CC(=CC=C1C2=NOC(=N2)CCl)[N+](=O)[O-]
InChI:	InChI=1S/C9H6ClN3O3/c10-5-8-11-9(12-16-8)6-1-3-7(4-2-6)13(14)15/h1-4H,5H2
InChI Key:	DKZJFBGPUIIFGW-UHFFFAOYSA-N
Boiling Point:	408.125 °C at 760 mmHg
Density:	1.466 g/cm³
MDL:	MFCD00452243
LogP:	2.90680

GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P310, P312, P321, P330, P332+P313, P362, P403+P233, P405, and P501
Signal Word:	Danger

Publication Number	Title	Priority Date
CA-1185607-A	Organophosphate pesticides	19811207
EP-0081151-A1	Organophosphates, process for preparing them and pesticides containing them	19811207
US-4497804-A	Insecticidal, acaricidal, and nematicidal O-ethyl S-alkyl S-(1,2,4-oxadiazol-5-yl-methyl) phosphorodithiolate derivatives, compositions, and methods of use	19811207
US-3270028-A	Certain 3-aryl-1, 2, 4-oxadiazoles	19630508

Complexity:	253
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	239.0097688
Formal Charge:	0
Heavy Atom Count:	16
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	239.0097688
Rotatable Bond Count:	2
Topological Polar Surface Area:	84.7 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.1