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CAS No.: | 104-49-4 |
---|---|
Name: | 1,4-Phenylene diisocyanate |
Article Data: | 24 |
Molecular Structure: | |
Formula: | C8H4N2O2 |
Molecular Weight: | 160.132 |
Synonyms: | 1,4-Diisocyanatobenzene;benzene, 1,4-diisocyanato-; |
EINECS: | 203-207-6 |
Density: | 1.17 g/cm3 |
Melting Point: | 96-99 °C(lit.) |
Boiling Point: | 236.2 °C at 760 mmHg |
Flash Point: | 92.4 °C |
Solubility: | 130mg/L at 20℃ |
Appearance: | white to light yellow crystals |
Hazard Symbols: | Xn |
Risk Codes: | 20/21/22-36/37/38-42 |
Safety: | 22-26-36/37 |
Transport Information: | UN 2811 6.1/PG 3 |
PSA: | 58.86000 |
LogP: | 1.62120 |
Conditions | Yield |
---|---|
In chlorobenzene at 55 - 130℃; for 18h; Temperature; Solvent; | 97.8% |
Conditions | Yield |
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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℃; |
A
1,4-diisocyanatobenzene
Conditions | Yield |
---|---|
With sulfuric acid In methanol for 120h; Heating; | A 6% B 13% C 10% D 19% |
Conditions | Yield |
---|---|
at 200 - 250℃; |
phosgene
methylammonium carbonate
1,4-phenylenediamine
1,4-diisocyanatobenzene
Conditions | Yield |
---|---|
at 470℃; |
4,6-diphenylthieno-[3,4-d]-1,3-dioxol-2-one-5,5-dioxide
1,4-phenylenediamine
1,4-diisocyanatobenzene
Conditions | Yield |
---|---|
(i), (ii) (thermolysis); Multistep reaction; |
Conditions | Yield |
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In 1,4-dioxane |
Conditions | Yield |
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With (η5-C5H4SiMe3)2NbH(O)C=CPh2 |
Conditions | Yield |
---|---|
With cyclohexyl-tetraethyl guanidine; triethylamine; trichlorophosphate 1.) acetonitrile, 80 psig, 2.) acetonitrile; Yield given. Multistep reaction; |
Conditions | Yield |
---|---|
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. |
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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. | 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 . |
A poison by inhalation. A severe skin irritant. When heated to decomposition it emits toxic vapors of NOx.
Hazard Codes:Xn
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 , 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.