3,5-Dichloroisothiazole-4-carbonitrile - CAS 2120-82-3

Name: 3,5-Dichloroisothiazole-4-carbonitrile
Brand: BOC Sciences
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Catalog:	BB016689
Product Name:	3,5-Dichloroisothiazole-4-carbonitrile
CAS:	2120-82-3
Synonyms:	3,5-dichloro-4-isothiazolecarbonitrile; 3,5-dichloro-1,2-thiazole-4-carbonitrile

Technical Data

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Computed Properties

IUPAC Name:	3,5-dichloro-1,2-thiazole-4-carbonitrile
Description:	3,5-Dichloroisothiazole-4-carbonitrile (CAS# 2120-82-3) is a biocide that has fungicidal and selective herbicidal activities.
Molecular Weight:	179.03
Molecular Formula:	C4Cl2N2S
Canonical SMILES:	C(#N)C1=C(SN=C1Cl)Cl
InChI:	InChI=1S/C4Cl2N2S/c5-3-2(1-7)4(6)9-8-3
InChI Key:	RUNARDFVMLWILC-UHFFFAOYSA-N
Boiling Point:	177.2 °C at 760 mmHg
Density:	1.7 g/cm³
LogP:	2.32158

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Related Functional Groups

Nitrogen Compounds

[1427004-19-0]C34H39N3O10
DBCO-PEG4-NHS ester
[1170836-25-5]C8H11N3O2
1-Cyclopentyl-5-nitro-1H-pyrazole
[1243387-55-4]C10H8F3NO3
1-Cyclopropoxy-3-nitro-5-(trifluoromethyl)benzene
[78056-67-4]C14H18N2
2-(1-Benzyl-4-piperidyl)acetonitrile
[865774-78-3]C16H21F2NO2
2-(6,8-difluoro-1,2,3,4-tetrahydro-naphthalen-2-ylamino)-pentanoic acid methyl ester
[2241982-86-3]C9H6ND3
3-(Phenyl-2-D)propanenitrile-2,2-D2

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GHS Hazard Statement:	H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement:	P264, P270, P301+P310, P321, P330, P405, and P501
Signal Word:	Danger

Publication Number	Title	Priority Date
AU-2014385276-A1	Isothiazole derivatives as GPR120 agonists for the treatment of Type II diabetes	20140307
AU-2014385276-B2	Isothiazole derivatives as GPR120 agonists for the treatment of Type II diabetes	20140307
CA-2941445-A1	Isothiazole derivatives as gpr120 agonists for the treatment of type ii diabetes	20140307
CN-106414434-B	Isothiazole derivatives as GPR120 agonists for the treatment of type II diabetes	20140307
EP-3114123-A1	Isothiazole derivatives as gpr120 agonists for the treatment of type ii diabetes	20140307

PMID	Publication Date	Title	Journal
16990945	20061007	New regiospecific isothiazole C-C coupling chemistry	Organic & biomolecular chemistry
12968340	20030821	Regiospecific Suzuki coupling of 3,5-dichloroisothiazole-4-carbonitrile	Organic & biomolecular chemistry
9925289	19981201	Synthesis and antiviral activity of a new series of 4-isothiazolecarbonitriles	Bioorganic & medicinal chemistry

Complexity:	154
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	177.9159246
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	177.9159246
Rotatable Bond Count:	0
Topological Polar Surface Area:	64.9 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.6