Sodium 5-Phenyl-1,3,4-oxadiazole-2-carboxylate - CAS 1193387-87-9

Name: Sodium 5-Phenyl-1,3,4-oxadiazole-2-carboxylate
Brand: BOC Sciences
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Catalog:	BB072700
Product Name:	Sodium 5-Phenyl-1,3,4-oxadiazole-2-carboxylate
CAS:	1193387-87-9
Synonyms:	sodium 5-phenyl-1,3,4-oxadiazole-2-carboxylate; sodium; 5-phenyl-1,3,4-oxadiazole-2-carboxylate

Technical Data

IUPAC Name:	sodium5-phenyl-1,3,4-oxadiazole-2-carboxylate
Description:	sodium 5-phenyl-1,3,4-oxadiazole-2-carboxylate (cas# 1193387-87-9) is a useful research chemical for organic synthesis.
Molecular Weight:	212.13
Molecular Formula:	C9H5N2O3Na
Canonical SMILES:	C1=CC=C(C=C1)C2=NN=C(O2)C(=O)[O-].[Na+]
InChI:	InChI=1S/C9H6N2O3.Na/c12-9(13)8-11-10-7(14-8)6-4-2-1-3-5-6/h1-5H,(H,12,13)/q+1/p-1
InChI Key:	DDUMDBTXUDBJGO-UHFFFAOYSA-M
Melting Point:	>204°C (dec.)
Solubility:	DMSO (Sparingly, Heated, Sonicated), Water (Slightly)
Appearance:	White to Off-White Solid
Storage:	-20°C, Hygroscopic
References:	Laurent, A., et al. From PCT Int. Appl. (2011), WO 2011098904 A1 20110818.

GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	221
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	2
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	212.01978631
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	212.01978631
Rotatable Bond Count:	2
Topological Polar Surface Area:	79Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0