3-Nitrophenyl isothiocyanate - CAS 3529-82-6

Catalog:	BB022599
Product Name:	3-Nitrophenyl isothiocyanate
CAS:	3529-82-6
Synonyms:	1-isothiocyanato-3-nitrobenzene

Technical Data

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Computed Properties

IUPAC Name:	1-isothiocyanato-3-nitrobenzene
Description:	3-Nitrophenyl isothiocyanate (CAS# 3529-82-6) is a useful research chemical for organic synthesis and other chemical processes.
Molecular Weight:	180.18
Molecular Formula:	C7H4N2O2S
Canonical SMILES:	C1=CC(=CC(=C1)[N+](=O)[O-])N=C=S
InChI:	InChI=1S/C7H4N2O2S/c10-9(11)7-3-1-2-6(4-7)8-5-12/h1-4H
InChI Key:	OEZXLKSZOAWNJU-UHFFFAOYSA-N
Boiling Point:	317.8 °C at 760 mmHg
Melting Point:	57-60 °C
Purity:	95 %
Density:	1.33 g/cm³
Appearance:	White to yellow powder or crystals
MDL:	MFCD00041245
LogP:	2.85230

Publication Number	Title	Priority Date
CN-113262218-A	Application of isothiocyanate compounds	20200214
CN-113181160-A	Application of isothiocyanate compounds	20200114
US-2021230153-A1	Aryl hydrocarbon receptor (ahr) agonists and uses thereof	20191220
WO-2021127301-A1	4-phenyl-n-(phenyl)thiazol-2-amine derivatives and related compounds as aryl hydrocarbon receptor (ahr) agonists for the treatment of e.g. angiogenesis implicated or inflammatory disorders	20191220
CN-110330477-A	A kind of tolylthiophene sulfamide compound, pharmaceutical composition, preparation method and application	20190719

PMID	Publication Date	Title	Journal
19882747	20100901	Isothiocyanates as derivatization reagents for amines in liquid chromatography/electrospray ionization-tandem mass spectrometry	Biomedical chromatography : BMC

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Related Functional Groups

Sulfur Compounds

[1866059-82-6]
1,1,2,2-Tetrafluoro-3-methylsulfonylpropane
[85-47-2]
1-Naphthalenesulfonic acid
[71996-48-0]
1-Methyl-2-[(phenylsulfonyl)methyl]benzene
[1005626-64-1]
3-(1,3-Dimethylpyrazol-4-yl)-5-[(1-methylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
[2039-96-5]
3-(Trimethylsilyl)-1-propanesulfonic acid sodium salt
[874-87-3]
4-(Methylthio)benzyl chloride

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GHS Hazard Statement:	H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement:	P260, P264, P280, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P321, P363, P405, and P501
Signal Word:	Danger

Complexity:	220
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	179.99934855
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	179.99934855
Rotatable Bond Count:	1
Topological Polar Surface Area:	90.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.3