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Basic Information
CAS No.: 764-49-8
Name: allyl thiocyanate
Article Data: 24
Molecular Structure:
Molecular Structure of 764-49-8 (allyl thiocyanate)
Formula: C4H5 N S
Molecular Weight: 99.1564
Synonyms: Thiocyanicacid, 2-propenyl ester (9CI); Thiocyanic acid, allyl ester (6CI,7CI,8CI);Propene, 3-thiocyanato- (6CI); 1-Thiocyano-2-propene; 3-Thiocyanatopropene;Allyl thiocyanate
Density: 1.022g/cm3
Boiling Point: 162°C at 760 mmHg
Flash Point: 51.8°C
Safety: Poison by intraperitoneal and subcutaneous routes. See also THIOCYANATES and ALLYL COMPOUNDS. When heated to decomposition it emits very toxic NOx, SOx, and CN−.
PSA: 49.09000
LogP: 1.38668
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Chemistry

Product Name: Allyl thiocyanate (CAS NO.764-49-8)


Molecular Formula: C4H5NS
Molecular Weight: 99.1542g/mol
Mol File: 764-49-8.mol
Einecs: 212-126-5
Boiling Point: 162 °C at 760 mmHg 
Density: 1.022 g/cm3
Surface Tension: 36.9 dyne/cm
Enthalpy of Vaporization: 39.85 kJ/mol
Vapour Pressure: 2.22 mmHg at 25°C
XLogP3-AA: 1.6
H-Bond Donor: 0
H-Bond Acceptor: 1
Rotatable Bond Count: 2
Topological Polar Surface Area: 23.8
Heavy Atom Count: 6
Complexity: 78.8
Covalently-Bonded Unit Count: 1

Toxicity Data With Reference

1.    

ipr-rat LDLo:100 mg/kg

     ARZNAD    Arzneimittel-Forschung. Drug Research. 16 (1966),870.
2.    

scu-rbt LDLo:12 mg/kg

     AEPPAE    Naunyn-Schmiedebergs Archiv fuer Experimentelle Pathologie und Pharmakologie. 150 (1930),257.

Safety Profile

Poison by intraperitoneal and subcutaneous routes. See also THIOCYANATES and ALLYL COMPOUNDS. When heated to decomposition it emits very toxic NOx, SOx, and CN−.

Specification

 Allyl thiocyanate ,its CAS NO. is 764-49-8,the synonyms is 3-Thiocyanato-1-propene ; Thiocyanic acid allyl ; Thiocyanic acid allyl ester .