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Merck
CN

478423

Phenyl isocyanatoformate

97%

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About This Item

Linear Formula:
OCNCO2C6H5
CAS Number:
5843-43-6
Molecular Weight:
163.13
UNSPSC Code:
12352100
PubChem Substance ID:
24871507
MDL number:
MFCD00037080
Assay:
97%

Key Documents

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InChI

1S/C8H5NO3/c10-6-9-8(11)12-7-4-2-1-3-5-7/h1-5H

SMILES string

O=C=NC(=O)Oc1ccccc1

InChI key

FSZKLYCUEQGCKW-UHFFFAOYSA-N

assay

97%

refractive index

n20/D 1.516 (lit.)

bp

100 °C/15 mmHg (lit.)

density

1.233 g/mL at 25 °C (lit.)

storage temp.

−20°C

General description

Phenyl isocyanatoformate, also known as phenyl carbonisocyanatidate, is an organic building block containing an isocyanate group. It participates in the preparation of resin-bound 1,7-disubstituted-1,3,5-triazepane-2,4-dione.

Application

Phenyl isocyanatoformate may be used in the synthesis of 8-(β-D-2′-deoxy-3′,5′-bis(4-toluoyloxy)ribofuranosyl)-imidazo[1,2-a]-1,3,5-triazine-2(8H),4(3H)-dione and 1,3,5-benzotriazepine-2,4-diones.

pictograms

Health hazardExclamation mark
GHS08,GHS07

signalword

Danger

Hazard Classifications

Acute Tox. 4 Dermal - 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

6.1C - Combustible acute toxic Cat.3 / toxic compounds or compounds which causing chronic effects

wgk

WGK 3

flash_point_f

210.2 °F - closed cup

flash_point_c

99 °C - closed cup

ppe

Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter

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Certificates of Analysis (COA)

Lot/Batch Number
0000070217
0000058000
0000027623
0000002625
BGBC5641V

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P Rao et al.
The Journal of organic chemistry, 66(15), 5012-5015 (2001-07-21)
A concise route is described to prepare the 5-aza-7-deazapurine 2'-deoxyriboside (4), which presents the puADA hydrogen-bonding pattern, analogous to the hydrogen-bonding pattern presented by 2'-deoxyxanthosine (2). The route begins with the commercially available 1-alpha-chloro-2-deoxy-3-5-bistoluoyloxyribofuranose (10), which proves to be a
Synthesis of a 1, 3, 5-benzotriazepine-2,4-dione based library.
Chuckowree I, et al.
Tetrahedron Letters, 53(28), 3607-3611 (2012)
Y Yu et al.
Organic letters, 3(18), 2797-2799 (2001-09-01)
[reaction: see text]. The solid-phase synthesis of 1,7-disubstituted-1,3,5-triazepane-2,4-diones from resin-bound amino acids is described. The exhaustive reduction of solid-support bound amides with borane afforded the requisite secondary amines, which following treatment with phenyl isocyanatoformate and cleavage, provided the corresponding triazepane-2,4-diones.

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