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Merck
CN

185353

Phenyl isocyanate

≥98%

Synonym(s):

Isocyanatobenzene, PhNCO

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About This Item

Linear Formula:
C6H5NCO
CAS Number:
103-71-9
Molecular Weight:
119.12
NACRES:
NA.22
PubChem Substance ID:
24850685
eCl@ss:
39031801
UNSPSC Code:
12352100
EC Number:
203-137-6
MDL number:
MFCD00001994
Beilstein/REAXYS Number:
471391

Key Documents

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Product Name

Phenyl isocyanate, ≥98%

InChI key

DGTNSSLYPYDJGL-UHFFFAOYSA-N

InChI

1S/C7H5NO/c9-6-8-7-4-2-1-3-5-7/h1-5H

SMILES string

O=C=Nc1ccccc1

vapor pressure

1.4 mmHg ( 20 °C)

assay

≥98%

form

liquid

refractive index

n20/D 1.535 (lit.)

bp

162-163 °C (lit.)

mp

−30 °C (lit.)

density

1.096 g/mL at 25 °C (lit.)

functional group

isocyanate

storage temp.

2-8°C

Quality Level

100

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Application

Phenyl isocyanate (PhNCO) can undergo addition reaction with primary nitroparaffins in the presence of a tertiary alkyl amine catalyst to form sym-disubstituted urea and furoxane. It can also react with cyclohexadienones to form vicinal diamine-containing heterocycle derivatives.
Phenyl isocyanate was used to prepare chemically modified cellulose paper. It was used in the synthesis of functionalized graphene oxide nanoplatelets.

General description

Phenyl isocyanate reacts with ethyl alcohol to yield ethyl α,γ-diphenylallophanate and trace of phenyl isocyanate dimer.

signalword

Danger

Hazard Classifications

Acute Tox. 1 Inhalation - Acute Tox. 4 Oral - Aquatic Acute 1 - Aquatic Chronic 1 - Eye Dam. 1 - Flam. Liq. 3 - Resp. Sens. 1 - Skin Corr. 1C - Skin Sens. 1A - STOT SE 3

target_organs

Respiratory system

Storage Class

3 - Flammable liquids

wgk

WGK 2

flash_point_f

123.8 °F - closed cup

flash_point_c

51 °C - closed cup

ppe

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

Regulatory Information

监管及禁止进口产品
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Certificates of Analysis (COA)

Lot/Batch Number
MKCZ9603
MKCX6846
SDBB2173
MKCV9407
MKCW6071

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DBU-Catalyzed Desymmetrization of Cyclohexadienones: Access to Vicinal Diamine-Containing Heterocycles
Jin H, et al.
Organic Letters, 20(16), 5006-5009 (2018)
The Reactions of Primary Nitroparaffins with Isocyanates1
Mukaiyama T and Hoshino T
Journal of the American Chemical Society, 82(20), 5339-5342 (1960)
New Reactions of Phenyl Isocyanate and Ethyl Alcohol1.
Kogon IC.
Journal of the American Chemical Society, 78(19), 4911-4914 (1956)
Synthesis and exfoliation of isocyanate-treated graphene oxide nanoplatelets.
Stankovich S, et al.
Carbon, 44(15), 3342-3347 (2006)
J Pauluhn et al.
Fundamental and applied toxicology : official journal of the Society of Toxicology, 24(2), 217-228 (1995-02-01)
This study was conducted to assess the toxic effects of repeated inhalation exposures to phenyl isocyanate vapor in male Wistar rats. Rats were exposed to design concentrations of 0, 1, 4, 7, or 10 mg/m3 phenyl isocyanate air for 2
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