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269425

Sigma-Aldrich

4-Nitrophenyl isocyanate

97%

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About This Item

Linear Formula:
O2NC6H4NCO
CAS Number:
100-28-7
Molecular Weight:
164.12
Beilstein:
389516
EC Number:
202-836-3
MDL number:
MFCD00007306
UNSPSC Code:
12352100
PubChem Substance ID:
24856327
NACRES:
NA.22

Assay

97%

form

solid

bp

137-138 °C/11 mmHg (lit.)

mp

56-59 °C (lit.)

storage temp.

2-8°C

SMILES string

[O-][N+](=O)c1ccc(cc1)N=C=O

InChI

1S/C7H4N2O3/c10-5-8-6-1-3-7(4-2-6)9(11)12/h1-4H

InChI key

GFNKTLQTQSALEJ-UHFFFAOYSA-N

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Application

4-Nitrophenyl isocyanate can be used as a reactant to synthesize:
  • 4-aminophenyl carbamic acid methyl ester by Raney nickel catalyzed hydrogenation in methanol-DCM solvent system.[1]
  • Urea-functionalized derivatives with p-nitrobenzene units by reacting with 1,2-bis(2′-aminophenoxy) benzene.[2]
  • 2-(5-methyl-3,4-diphenyl-1H-pyrrole-2-carbonyl)-N-(4-nitrophenyl)hydrazinecarboxamide by treating with 5-methyl-3,4-diphenyl-1H-pyrrole-2-carbohydrazide.[3]

Pictograms

Health hazardExclamation mark
GHS08,GHS07

Signal Word

Danger

Hazard Classifications

Acute Tox. 4 Inhalation - Acute Tox. 4 Oral - Eye Irrit. 2 - Resp. Sens. 1 - Skin Irrit. 2 - Skin Sens. 1 - STOT SE 3

Target Organs

Respiratory system

Storage Class Code

11 - Combustible Solids

WGK

WGK 3

Flash Point(F)

Not applicable

Flash Point(C)

Not applicable

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

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Certificates of Analysis (COA)

Lot/Batch Number
MKCF9892
MKBX3906V
MKBT0957V
MKBR0443V
SHBB1573V

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Pyrrolylamidourea based anion receptors.
Evans LS, et al.
New. J. Chem., 30(7), 1019-1025 (2006)
Pyrrolylamidourea based anion receptors
Evans LS, et al.
New. J. Chem., 30(7), 1019-1025 (2006)
Synthesis, Crystal Structure and Anion Recognition Property of a Flexible Urea-functionalized Receptor
Chao H, et al.
Chinese Journal of Structural Chemistry / Jie Gou Hua Xue, (05), 737-744 (2019)
Novel and Efficient One-Pot Synthesis of (aminophenyl) Carbamic Acid Esters
Garofalo A, et al.
Synthetic Communications, 41(13), 2007-2016 (2011)
Jin-Oh Park et al.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 153, 199-205 (2015-08-28)
C3v-Symmetric anion receptors 3 and 4 with urethane groups were synthesized by using trindane triol as tripodal molecular framework. In (1)H NMR titration study, the receptors showed noticeable downfield shift/disappearance of the urethane-NH peak in presence of H2PO4(-) and F(-)
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