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.