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1,4-Phenylene diisocyanate

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Name

1,4-Phenylene diisocyanate

EINECS 203-207-6
CAS No. 104-49-4 Density 1.17 g/cm3
PSA 58.86000 LogP 1.62120
Solubility 130mg/L at 20℃ Melting Point 96-99 °C(lit.)
Formula C8H4N2O2 Boiling Point 236.2 °C at 760 mmHg
Molecular Weight 160.132 Flash Point 92.4 °C
Transport Information UN 2811 6.1/PG 3 Appearance white to light yellow crystals
Safety 22-26-36/37 Risk Codes 20/21/22-36/37/38-42
Molecular Structure Molecular Structure of 104-49-4 (1,4-Phenylene diisocyanate) Hazard Symbols HarmfulXn
Synonyms

1,4-Diisocyanatobenzene;benzene, 1,4-diisocyanato-;

Article Data 24

1,4-Phenylene diisocyanate Synthetic route

32315-10-9

bis(trichloromethyl) carbonate

106-50-3

1,4-phenylenediamine

104-49-4

1,4-diisocyanatobenzene

Conditions
ConditionsYield
In chlorobenzene at 55 - 130℃; for 18h; Temperature; Solvent;97.8%
75-44-5

phosgene

106-50-3

1,4-phenylenediamine

104-49-4

1,4-diisocyanatobenzene

Conditions
ConditionsYield
Stage #1: 1,4-phenylenediamine With hydrogenchloride In 1,2-dichloro-benzene at 100℃; under 1125.11 Torr; for 1h; Flow reactor; Large scale;
Stage #2: phosgene In 1,2-dichloro-benzene at 140℃; under 1125.11 Torr; for 3.5h; Flow reactor; Large scale;
97.5%
at 470℃;

5-{6-hydroxy-2-(4-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)vinyl]-2,3-dihydrobenzofuran-3-yl}benzene-1,3-diol

A

104-49-4

1,4-diisocyanatobenzene

B

(+)-ampelopsin B

C

(-)-isoampelopsin D

D

CAS No: [151487-08-0]

Conditions
ConditionsYield
With sulfuric acid In methanol for 120h; Heating;A 6%
B 13%
C 10%
D 19%
75-44-5

phosgene

540-24-9

p-phenylenediamine hydrochloride

104-49-4

1,4-diisocyanatobenzene

Conditions
ConditionsYield
at 200 - 250℃;
75-44-5

phosgene

15719-64-9, 15719-76-3, 97762-63-5

methylammonium carbonate

106-50-3

1,4-phenylenediamine

104-49-4

1,4-diisocyanatobenzene

Conditions
ConditionsYield
at 470℃;
54714-11-3

4,6-diphenylthieno-[3,4-d]-1,3-dioxol-2-one-5,5-dioxide

106-50-3

1,4-phenylenediamine

104-49-4

1,4-diisocyanatobenzene

Conditions
ConditionsYield
(i), (ii) (thermolysis); Multistep reaction;
106-50-3

1,4-phenylenediamine

503-38-8

trichloromethyl chloroformate

104-49-4

1,4-diisocyanatobenzene

Conditions
ConditionsYield
In 1,4-dioxane
623-26-7

terephthalonitrile

104-49-4

1,4-diisocyanatobenzene

Conditions
ConditionsYield
With (η5-C5H4SiMe3)2NbH(O)C=CPh2
124-38-9

carbon dioxide

106-50-3

1,4-phenylenediamine

104-49-4

1,4-diisocyanatobenzene

Conditions
ConditionsYield
With cyclohexyl-tetraethyl guanidine; triethylamine; trichlorophosphate 1.) acetonitrile, 80 psig, 2.) acetonitrile; Yield given. Multistep reaction;
5433-04-5

dimethyl N,N′-(1,4-phenylene)dicarbamate

104-49-4

1,4-diisocyanatobenzene

Conditions
ConditionsYield
With 2-chloro-1,3,2-benzodioxaborole; triethylamine In toluene 1.) reflux, 5 min, 2.) 0.5 h;100 % Chromat.
With boron trichloride; triethylamine In benzene for 0.5h; Heating;90 % Chromat.

1,4-Phenylene diisocyanate Chemical Properties

Molecular Structure of 1,4-Phenylene diisocyanate (CAS NO.104-49-4):

IUPAC Name: 1,4-diisocyanatobenzene
Molecular Formula  C8H4N2O2
Molecular Weight  160.13
EINECS: 203-207-6
Melting point: 94 oC
H bond acceptors: 4
H bond donors: 0
Freely Rotating Bonds: 2
Polar Surface Area: 58.86Å2
Index of Refraction: 1.567
Molar Refractivity: 44.67 cm3
Molar Volume: 136.7 cm3
Surface Tension: 47.6 dyne/cm
Density: 1.17 g/cm3
Flash Point: 92.4 °C
Enthalpy of Vaporization: 47.3 kJ/mol
Boiling Point: 236.2 °C at 760 mmHg
Vapour Pressure: 0.048 mmHg at 25°C
Stability: Stable Combustible. Incompatible with strong oxidising agents, strong alkalies, strong acids, alcohols, amines. Moisture sensitive
Product Categories: Isocyanates; Nitrogen Compounds; Organic Building Blocks
InChI
InChI=1/C8H4N2O2/c11-5-9-7-1-2-8(4-3-7)10-6-12/h1-4H
Smiles
c1(ccc(N=C=O)cc1)N=C=O

1,4-Phenylene diisocyanate Toxicity Data With Reference

1.    

skn-rbt 500 mg SEV

    NTIS**    National Technical Information Service. (Springfield, VA 22161) (Formerly U.S. Clearinghouse for Scientific and Technical Information) OTS0530176 .
2.    

ihl-rat LCLo:335 mg/m3/4H

    NTIS**    National Technical Information Service. (Springfield, VA 22161) (Formerly U.S. Clearinghouse for Scientific and Technical Information) OTS0543429 .

1,4-Phenylene diisocyanate Safety Profile

A poison by inhalation. A severe skin irritant. When heated to decomposition it emits toxic vapors of NOx.
Hazard Codes:HarmfulXn
 1,4-Phenylene diisocyanate (CAS NO.104-49-4)'s Risk Statements:
20/21/22:Harmful by inhalation, in contact with skin and if swallowed
36/37/38:Irritating to eyes, respiratory system and skin
42:May cause sensitization by inhalation
 1,4-Phenylene diisocyanate (CAS NO.104-49-4)'s Safety Statements:
22:  Do not breathe dust
26:  In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
36/37:  Wear suitable protective clothing and gloves

1,4-Phenylene diisocyanate Specification

 1,4-Phenylene diisocyanate , with CAS number of 104-49-4, can be called 1,4-Diisocyanatobenzene ; 1,4-Diisocyanatobenzene ; benzene, 1,4-diisocyanato- ; p-Phenylene isocyanate . It is a white to light yellow crystal and it can react slowly with water to form CO2,  1,4-Phenylene diisocyanate (CAS NO.104-49-4) is sensitive to moisture. It is incompatible with water, strong acids, strong alkalis, strong oxidizers, alcohol, amines and other hydrogen compounds. Besides it is combustible.

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