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

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.)

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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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.

Signal Word

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 Code

3 - Flammable liquids

WGK

WGK 2

Flash Point(F)

123.8 °F - closed cup

Flash Point(C)

51 °C - closed cup

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

Certificates of Analysis (COA)

Search for Certificates of Analysis (COA) by entering the products Lot/Batch Number. Lot and Batch Numbers can be found on a product’s label following the words ‘Lot’ or ‘Batch’.

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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)
Cheng Guo et al.
Organic & biomolecular chemistry, 10(35), 7070-7077 (2012-08-08)
In mass spectrometry of protonated N-phenylcinnamides, the carbonyl oxygen is the thermodynamically most favorable protonation site and the added proton is initially localized on it. Upon collisional activation, the proton transfers from the carbonyl oxygen to the dissociative protonation site
R I Hollingsworth et al.
The Journal of biological chemistry, 264(16), 9300-9303 (1989-06-05)
A new hydroxylated, very long-chain fatty acid has been isolated and characterized from the lipopolysaccharide (LPS) of Rhizobium trifolii ANU 843. The lipid A of the organism was degraded by mild alkali and borohydride and the products methylated, peracetylated, and
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