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57-06-7

57-06-7 structural image
Product Name: Allyl isothiocyanate
Formula: C4H5NS
Synonyms: AITC;Oil of mustard
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CHEMICAL AND PHYSICAL PROPERTIES

Physical Description Allyl isothiocyanate, stabilized appears as a colorless to pale-yellow oily liquid with an irritating odor. Flash point 135 °F. Boiling point 300 °F. Poisonous by ingestion and skin absorption. Emits toxic fumes when heated to high temperature. Insoluble in water and slightly denser than water. Hence sinks in water. Used to make other chemicals and as a fumigant.
Color/Form Colorless to pale yellow, oily liquid
Odor Very pungent
Taste Acrid taste
Boiling Point 304 °F at 760 mmHg (NTP, 1992)
Melting Point -112 °F (NTP, 1992)
Flash Point 115 °F (NTP, 1992)
Solubility less than 0.1 mg/mL at 66 °F (NTP, 1992)
Density 1.0126 at 68 °F (NTP, 1992) - Denser than water; will sink
Vapor Density 3.41 (NTP, 1992) - Heavier than air; will sink (Relative to Air)
Vapor Pressure 5 mmHg at 77.5 °F ; 10 mmHg at 100.9 °F (NTP, 1992)
LogP 2.150
Stability/Shelf Life Tends to darken on aging.
Decomposition When heated to decomposition or on contact with acid or acid fumes it emits highly toxic fumes of /cyanides, oxides of sulfur, and oxides of nitrogen/.
Odor Threshold Odor Threshold Low: 0.008 [mmHg] Odor Threshold High: 0.42 [mmHg] [ICSC] Odor thresholds from AIHA
Refractive Index Index of refraction = 1.5306 at 20 °C/D
Kovats Retention Index 846 847 846 853 856 860 885 885
Other Experimental Properties Specific gravity: 1.024 at 15 °C/4 °C
Chemical Classes Nitrogen Compounds -> Isothiocyanates

SAFETY INFORMATION

Signal word Danger
Pictogram(s)

Flame
Flammables
GHS02

Corrosion
Corrosives
GHS05

Skull and Crossbones
Acute Toxicity
GHS06

Environment
GHS09
GHS Hazard Statements H226:Flammable liquids
H302:Acute toxicity,oral
H314:Skin corrosion/irritation
H317:Sensitisation, Skin
H410:Hazardous to the aquatic environment, long-term hazard
Precautionary Statement Codes P210:Keep away from heat/sparks/open flames/hot surfaces. — No smoking.
P273:Avoid release to the environment.
P280:Wear protective gloves/protective clothing/eye protection/face protection.
P303+P361+P353:IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing.

COMPUTED DESCRIPTORS

Molecular Weight 99.16 g/mol
XLogP3 2.4
Hydrogen Bond Donor Count 0
Hydrogen Bond Acceptor Count 2
Rotatable Bond Count 2
Exact Mass 99.01427034 g/mol
Monoisotopic Mass 99.01427034 g/mol
Topological Polar Surface Area 44.4 Ų
Heavy Atom Count 6
Formal Charge 0
Complexity 81.5
Isotope Atom Count 0
Defined Atom Stereocenter Count 0
Undefined Atom Stereocenter Count 0
Defined Bond Stereocenter Count 0
Undefined Bond Stereocenter Count 0
Covalently-Bonded Unit Count 1
Compound Is Canonicalized Yes

PRODUCT INTRODUCTION

description

Allyl isothiocyanate, stabilized appears as a colorless to pale-yellow oily liquid with an irritating odor. Flash point 135 °F. Boiling point 300 °F. Poisonous by ingestion and skin absorption. Emits toxic fumes when heated to high temperature. Insoluble in water and slightly denser than water. Hence sinks in water. Used to make other chemicals and as a fumigant.