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About This Item
Linear Formula:
O2NC6H4NCS
CAS Number:
Molecular Weight:
180.18
MDL number:
UNSPSC Code:
12352100
PubChem Substance ID:
NACRES:
NA.22
Recommended Products
Quality Level
assay
98%
mp
57-60 °C (lit.)
functional group
isothiocyanate
nitro
storage temp.
2-8°C
SMILES string
[O-][N+](=O)c1cccc(c1)N=C=S
InChI
1S/C7H4N2O2S/c10-9(11)7-3-1-2-6(4-7)8-5-12/h1-4H
InChI key
OEZXLKSZOAWNJU-UHFFFAOYSA-N
General description
3-Nitrophenyl isothiocyanate, also known as 1-isothiocyanato-3-nitrobenzene, is an organic building block containing an isocyanate group. Its enthalpy of vaporization at boiling point has been reported. Some of its physical properties like freezing point, boiling point, density and refractive index have been evaluated. Its synthesis from 3-nitroaniline has been reported.
Application
3-Nitrophenyl isothiocyanate may be used in the synthesis of 2-[(3-nitrophenyl)amino]naphtho[2,1-b]furo-5H-[3,2-d][1,3,4]thiadiazolo[3,2-a]pyrimidin- 5-one and 5-methyl-3-(3-nitrophenyl)-2-thiooxazolidin-4-one.
It may be used in the synthesis of the following thiourea derivatives:
It may be used in the synthesis of the following thiourea derivatives:
- N-[(3-chlorophenyl)methyl]-N′-(3-nitrophenyl)thiourea
- N-[(5-chloro-2-methoxyphenyl)methyl]-N′-(3-nitrophenyl)thiourea
- R/S-N-[6-chlorochroman-4-yl]-N′-(3-nitrophenyl)thiourea
signalword
Danger
hcodes
Hazard Classifications
Skin Corr. 1B
Storage Class
8A - Combustible corrosive hazardous materials
wgk_germany
WGK 3
flash_point_f
Not applicable
flash_point_c
Not applicable
ppe
Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
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N-Aryl-N'-(chroman-4-yl) ureas and thioureas display in vitro anticancer activity and selectivity on apoptosis-resistant glioblastoma cells: Screening, synthesis of simplified derivatives, and structure-activity relationship analysis.
Goffin E, et al.
European Journal of Medicinal Chemistry, 54, 834-844 (2012)
Synthesis and antimicrobial activity of novel naphtho[2,1-b]furo-5H-[3,2-d][1,3,4] thiadiazolo[3,2-a]pyrimidin-5-ones.
Ravindra KC, et al.
ARKIVOC (Gainesville, FL, United States), 11(1) (2008)
Yaws CL.
The Yaws Handbook of Physical Properties for Hydrocarbons and Chemicals, 138-138 (2015)
Yaws CL.
Thermophysical Properties of Chemicals and Hydrocarbons, 536-536 (2014)
A highly efficient methodology for 5-methyl-3-aryl-2-thiooxazolidin-4-ones using lithium perchlorate in DIPEA mediated synthesis.
Khatik GL, et al.
Journal of Heterocyclic Chemistry, 47(3), 734-734 (2010)
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