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185353

Sigma-Aldrich

Phenyl isocyanate

≥98%

Synonym(s):

Isocyanatobenzene, PhNCO

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About This Item

Linear Formula:
C6H5NCO
CAS Number:
Molecular Weight:
119.12
Beilstein/REAXYS Number:
471391
EC Number:
MDL number:
UNSPSC Code:
12352100
eCl@ss:
39031801
PubChem Substance ID:
NACRES:
NA.22

vapor pressure

1.4 mmHg ( 20 °C)

Quality Level

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.)

storage temp.

2-8°C

SMILES string

O=C=Nc1ccccc1

InChI

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

InChI key

DGTNSSLYPYDJGL-UHFFFAOYSA-N

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Related Categories

General description

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

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.

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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

wgk_germany

WGK 2

flash_point_f

123.8 °F

flash_point_c

51 °C

ppe

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


Certificates of Analysis (COA)

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The Reactions of Primary Nitroparaffins with Isocyanates1
Mukaiyama T and Hoshino T
Journal of the American Chemical Society, 82(20), 5339-5342 (1960)
DBU-Catalyzed Desymmetrization of Cyclohexadienones: Access to Vicinal Diamine-Containing Heterocycles
Jin H, et al.
Organic Letters, 20(16), 5006-5009 (2018)
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)
H Tinnerberg et al.
Journal of occupational and environmental hygiene, 5(10), 629-632 (2008-07-31)
There are few studies on phenylisocyanate (PhI) exposure, although there are studies indicating that PhI is a very potent chemical sensitizer. The aim of this study was to evaluate aniline in urine and plasma as possible biomarkers of exposure to

Protocols

HPLC Analysis of Isocyanates on Titan C18

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