2-Amino-5-(4-nitrophenyl)-1,3,4-thiadiazole - CAS 833-63-6

Catalog:	BB037019
Product Name:	2-Amino-5-(4-nitrophenyl)-1,3,4-thiadiazole
CAS:	833-63-6
Synonyms:	5-(4-nitrophenyl)-1,3,4-thiadiazol-2-amine

Technical Data

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Computed Properties

IUPAC Name:	5-(4-nitrophenyl)-1,3,4-thiadiazol-2-amine
Description:	2-Amino-5-(4-nitrophenyl)-1,3,4-thiadiazole (CAS# 833-63-6) is a useful research chemical.
Molecular Weight:	222.22
Molecular Formula:	C8H6N4O2S
Canonical SMILES:	C1=CC(=CC=C1C2=NN=C(S2)N)[N+](=O)[O-]
InChI:	InChI=1S/C8H6N4O2S/c9-8-11-10-7(15-8)5-1-3-6(4-2-5)12(13)14/h1-4H,(H2,9,11)
InChI Key:	XAPNDVNSXWXPJS-UHFFFAOYSA-N
Boiling Point:	454.4 °C at 760 mmHg
Density:	1.535 g/cm³
Appearance:	White to brown powder or crystals
MDL:	MFCD00046073
LogP:	2.79990

Publication Number	Title	Priority Date
CN-110759955-A	Preparation method of Mannich base containing ferrocenyl thiadiazole or oxadiazolyl	20191119
CN-110878106-A	Preparation method of Mannich base containing ferrocenyl thiadiazole or oxadiazolyl	20191119
CN-110627783-A	Preparation method of Schiff base containing carbazolyl and oxadiazolyl or thiadiazolyl	20191023
CN-106432220-A	Schiff base containing carbazyl and thiadiazolyl and preparation method thereof	20160930
CN-103864776-A	Tegafur derivative containing 1,3,4-thiadiazole heterocyclic ring and amide group	20140319

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Related Functional Groups

Oxadiazole/Thiadiazole

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	239
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	222.02114662
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	6
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	222.02114662
Rotatable Bond Count:	1
Topological Polar Surface Area:	126 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.5