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Allyl isocyanate

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Name

Allyl isocyanate

EINECS
CAS No. 1476-23-9 Density 0.94
Solubility Melting Point
Formula C4H5 N O Boiling Point 88 °C at 760 mmHg
Molecular Weight 83.10 Flash Point 43 ºC
Transport Information UN 3080 Appearance
Safety A poison. See also ALLYL COMPOUNDS and ESTERS. A flammable liquid. When heated to decomposition it emits toxic fumes of NOx. Risk Codes R10;R23/24/25;R34;R42   
Molecular Structure Molecular Structure of 1476-23-9 (1-Propene,3-isocyanato-) Hazard Symbols
Synonyms

Isocyanicacid, allyl ester (6CI,7CI,8CI); 2-Propenyl isocyanate; Allyl isocyanate; NSC96964; Propene, 3-isocyanato-

 

Chemistry


IUPAC Name: 3-isocyanatoprop-1-ene 
Molecular Weight: 83.0886 g/mol
Molecular Formula: C4H5NO 
Density: 0.85 g/cm3
Boiling Point: 88 °C at 760 mmHg 
Flash Point: 43.3 °C
Storage temp.: 2-8 °C
Color: yellow
Sensitive: moisture sensitive
Molar Volume: 97.4 cm3
Polarizability: 9.79*10-24 cm3
Surface Tension: 29.3 dyne/cm  
Enthalpy of Vaporization: 32.82 kJ/mol
Vapour Pressure: 62.3 mmHg at 25 °C
XLogP3-AA: 1.8
H-Bond Acceptor: 2
Rotatable Bond Count: 2
Exact Mass: 83.037114
MonoIsotopic Mass: 83.037114
Topological Polar Surface Area: 29.4
Heavy Atom Count: 6
Complexity: 81.5
InChI: InChI=1S/C4H5NO/c1-2-3-5-4-6/h2H,1,3H2
InChIKey: HXBPYFMVGFDZFT-UHFFFAOYSA-N

Toxicity Data With Reference

1.    

ivn-mus LD50:18 mg/kg

    CSLNX*    U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. (Aberdeen Proving Ground, MD 21010) NX#03769 .

Consensus Reports

Reported in EPA TSCA Inventory.

Safety Profile

A poison. See also ALLYL COMPOUNDS and ESTERS. A flammable liquid. When heated to decomposition it emits toxic fumes of NOx.
Hazard Codes: HarmfulXn, ToxicT
Risk Statements: 36/37/38-42-34-23/24/25-10 
R36/37/38: Irritating to eyes, respiratory system and skin
R42: May cause sensitization by inhalation
R34: Causes burns
R23/24/25: Toxic by inhalation, in contact with skin and if swallowed
R10: Flammable
Safety Statements 23-26-36/37/39-45 
S23: Do not breathe vapour
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
S36/37/39: Wear suitable protective clothing, gloves and eye/face protection
S45: In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible)
RIDADR: UN 3080 6.1/PG 2
WGK Germany: 3
RTECS: NQ8175000
F: 9-21-19
HazardClass: 3
PackingGroup: III

Standards and Recommendations

DOT Classification:  6.1; Label: KEEP AWAY FROM FOOD (UN 2207); DOT Class: 6.1; Label: Poison (UN 2206); DOT Class: 6.1; Label: Poison, Flammable Liquid (UN 3080); DOT Class: 3; Label: Flammable Liquid, Poison (UN 2478)

Specification

 Allyl isocyanate (CAS NO.1476-23-9) is also called 1-propene,3-isocyanato- ; 3-isocyanato-1-propen ; 3-isocyanato-1-Propene ; isocyanated'allyle ; isocyanicacid,allylester ; isocyanate isocyanate d'allyle ; 3-isocyanatoprop-1-ene .Allyl isocyanate (CAS NO.1476-23-9) is high toxic. It is flammable. It will produce toxic nitrogen oxide fumes when buring. So the storage environment should be ventilate, low-temperature and dry. Keep Allyl isocyanate (CAS NO.1476-23-9) separate from raw materials of food.

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