All Photos(1)
Linear Formula:
O2NC6H4NCS
CAS Number:
Molecular Weight:
180.18
MDL number:
UNSPSC Code:
12352100
PubChem Substance ID:
NACRES:
NA.22
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Quality Level
Assay
98%
mp
57-60 °C (lit.)
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
Related Categories
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
Signal Word
Danger
Hazard Statements
Precautionary Statements
Hazard Classifications
Skin Corr. 1B
WGK
WGK 3
Flash Point(F)
Not applicable
Flash Point(C)
Not applicable
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves
Certificates of Analysis (COA)
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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.
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)
Yaws CL.
The Yaws Handbook of Physical Properties for Hydrocarbons and Chemicals, 138-138 (2015)
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