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185353

Sigma-Aldrich

Phenyl isocyanate

≥98%

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Synonym(s):
Isocyanatobenzene, PhNCO
Linear Formula:
C6H5NCO
CAS Number:
Molecular Weight:
119.12
Beilstein:
471391
EC Number:
MDL number:
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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1 of 4

This Item
8.2100178750389951
Phenyl isocyanate ≥98%

Sigma-Aldrich

185353

Phenyl isocyanate

Phenyl isocyanate for synthesis

Sigma-Aldrich

8.21001

Phenyl isocyanate

Phenyl isocyanate for HPLC derivatization, LiChropur™, ≥99.0% (GC)

Supelco

78750

Phenyl isocyanate

Pentyl isocyanate 98%

Sigma-Aldrich

389951

Pentyl isocyanate

form

liquid

form

liquid

form

liquid

form

liquid

refractive index

n20/D 1.535 (lit.)

refractive index

-

refractive index

n20/D 1.535 (lit.), n20/D 1.536

refractive index

n20/D 1.414 (lit.)

bp

162-163 °C (lit.)

bp

165 °C/1013 hPa

bp

162-163 °C (lit.)

bp

136-137 °C (lit.)

mp

−30 °C (lit.)

mp

-33 °C

mp

−30 °C (lit.)

mp

-

density

1.096 g/mL at 25 °C (lit.)

density

1.10 g/cm3 at 20 °C

density

1.096 g/mL at 25 °C (lit.)

density

0.878 g/mL at 25 °C (lit.)

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)

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T1503
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-
25G
Pack Size/Quantity

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705578-5MG-PW

PL860-CGA/SHF-1EA

MMYOMAG-74K-13

1000309185

enter as 1.000309185)

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New Reactions of Phenyl Isocyanate and Ethyl Alcohol1.
Kogon IC.
Journal of the American Chemical Society, 78(19), 4911-4914 (1956)
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)
N Tamura et al.
Mutation research, 283(2), 97-106 (1992-10-01)
The reactivities of methyl isocyanate (MIC) and phenyl isocyanate (PIC) with DNA, and the genotoxicity of MIC were investigated. MIC and PIC reacted with the exocyclic amino group of deoxycytidine, deoxyadenosine and deoxyguanosine to produce carbamoylated products. The reactions of
Daniel E Mason et al.
Journal of proteome research, 2(3), 265-272 (2003-06-20)
Stable isotope tagging methods have enabled relative quantitation of proteins between samples in LC-MS/MS analyses. However, most such methods are not applicable to the differential quantitation of modified proteins because the isotope tagging reagents only react with certain peptides or

Protocols

HPLC Analysis of Isocyanates on Titan C18

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