3-Amino-5-nitrobenzisothiazole - CAS 84387-89-3

Catalog:	BB037187
Product Name:	3-Amino-5-nitrobenzisothiazole
CAS:	84387-89-3
Synonyms:	5-nitro-1,2-benzothiazol-3-amine

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Computed Properties

IUPAC Name:	5-nitro-1,2-benzothiazol-3-amine
Description:	3-Amino-5-nitrobenzisothiazole (CAS# 84387-89-3) is a useful research chemical.
Molecular Weight:	195.20
Molecular Formula:	C7H5N3O2S
Canonical SMILES:	C1=CC2=C(C=C1[N+](=O)[O-])C(=NS2)N
InChI:	InChI=1S/C7H5N3O2S/c8-7-5-3-4(10(11)12)1-2-6(5)13-9-7/h1-3H,(H2,8,9)
InChI Key:	LDTCWISGJYTXDC-UHFFFAOYSA-N
Boiling Point:	316.5 °C at 760 mmHg
Density:	1.621 g/cm³
Appearance:	Orange to red powder
LogP:	2.89110

Publication Number	Title	Priority Date
CN-113480490-A	Compound, preparation method and application thereof	20210706
CN-112500713-A	Continuous preparation method of azo disperse dye	20201203
CN-111995879-A	Method for enhancing alkali resistance and oxidation resistance of benzisothiazole disperse dye	20200827
CN-111995879-B	Method for enhancing alkali resistance and oxidation resistance of benzisothiazole disperse dye	20200827
CN-111849194-A	Benzisothiazole dye monomer compound, preparation method and application in hydrophobic fiber material dyeing	20200727

PMID	Publication Date	Title	Journal
17604682	20080201	Inclusion complexation and photoprototropic behaviour of 3-amino-5-nitrobenzisothiazole with beta-cyclodextrin	Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy

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Related Functional Groups

Oxazole/Thiazole

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

Complexity:	220
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	195.01024758
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	195.01024758
Rotatable Bond Count:	0
Topological Polar Surface Area:	113 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.8