4-Nitrophenyl isothiocyanate - CAS 2131-61-5

Catalog:	BB016763
Product Name:	4-Nitrophenyl isothiocyanate
CAS:	2131-61-5
Synonyms:	1-isothiocyanato-4-nitrobenzene

Technical Data

Safety and Hazards

Patents

Literatures

Computed Properties

IUPAC Name:	1-isothiocyanato-4-nitrobenzene
Description:	4-Nitrophenyl isothiocyanate (CAS# 2131-61-5) is a useful research chemical for organic synthesis and other chemical processes.
Molecular Weight:	180.18
Molecular Formula:	C7H4N2O2S
Canonical SMILES:	C1=CC(=CC=C1N=C=S)[N+](=O)[O-]
InChI:	InChI=1S/C7H4N2O2S/c10-9(11)7-3-1-6(2-4-7)8-5-12/h1-4H
InChI Key:	NXHSSIGRWJENBH-UHFFFAOYSA-N
Boiling Point:	331.1 °C at 760 mmHg
Density:	1.33 g/cm³
Appearance:	Yellow crystalline powder
MDL:	MFCD00007307
LogP:	2.85230

Publication Number	Title	Priority Date
CN-111606865-A	Asymmetric substituted 1,3, 5-triazine compound and preparation method and application thereof	20200608
WO-2021194908-A1	Modified dipeptide cleavases, uses thereof and related kits	20200324
CN-113262218-A	Application of isothiocyanate compounds	20200214
CN-113181160-A	Application of isothiocyanate compounds	20200114
CN-111138358-A	USP8 inhibitor and preparation method and application thereof	20191217

PMID	Publication Date	Title	Journal
21837020	20110701	3-(2-Chloro-phen-yl)-4-(4-nitro-phen-yl)-1H-1,2,4-triazole-5(4H)-thione	Acta crystallographica. Section E, Structure reports online
20515528	20100501	A new pre-column derivatization method for determination of gabapentin in human serum by HPLC using UV detection	Journal of chromatographic science
18442240	20080605	Zwitterionic salts as mild organocatalysts for transesterification	Organic letters
21200907	20071221	(E)-O-Isopropyl N-(4-nitro-phen-yl)thio-carbamate	Acta crystallographica. Section E, Structure reports online
19662136	20071024	Heteroarotinoids with anti-cancer activity against ovarian cancer cells	The open medicinal chemistry journal

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Related Functional Groups

Sulfur Compounds

[2006276-82-8]
[3-(N,N-Dimethylsulfamoyl)phenyl]methanesulfonyl Chloride
[1005626-64-1]
3-(1,3-Dimethylpyrazol-4-yl)-5-[(1-methylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
[832739-83-0]
3-[(4-Chlorophenyl)sulfonyl]-5-methoxyaniline
[862649-86-3]
3-[(4-Chlorophenyl)sulfonyl]-5-nitrophenol
[15863-41-9]
4-(Methylthio)phenyl isothiocyanate
[2170450-99-2]
4-Methyl-1-(phenylsulfonyl)-1H-indole-2-carbonitrile

GHS Hazard Statement:	H302 (13.04%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P272, P280, P285, P301+P312, P302+P352, P304+P312, P304+P340, P304+P341, P305+P351+P338, P312, P321, P322, P330, P332+P313, P333+P313, P337+P313, P342+P311, P362, P363, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	212
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:	3.6