CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | Colourless to yellow liquid; Sharp green slightly irritating aroma |
|---|---|
| Solubility | Very slightly soluble in water; freely soluble in ether |
| Density | 0.938-0.946 |
| Refractive Index | 1.490-1.497 |
| Kovats Retention Index | 937 904 925 |
SAFETY INFORMATION
| Signal word | Danger |
|---|---|
| Pictogram(s) |
 Flame Flammables GHS02  Corrosion Corrosives GHS05  Skull and Crossbones Acute Toxicity GHS06  Exclamation Mark Irritant GHS07 |
| GHS Hazard Statements |
H226:Flammable liquids H301:Acute toxicity,oral H314:Skin corrosion/irritation H315:Skin corrosion/irritation H318:Serious eye damage/eye irritation H319:Serious eye damage/eye irritation H335:Specific target organ toxicity, single exposure;Respiratory tract irritation |
| Precautionary Statement Codes |
P210:Keep away from heat/sparks/open flames/hot surfaces. — No smoking. P233:Keep container tightly closed. P240:Ground/bond container and receiving equipment. P261:Avoid breathing dust/fume/gas/mist/vapours/spray. P264:Wash hands thoroughly after handling. P264:Wash skin thouroughly after handling. P270:Do not eat, drink or smoke when using this product. P271:Use only outdoors or in a well-ventilated area. 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. P370+P378:In case of fire: Use … for extinction. P405:Store locked up. P403+P233:Store in a well-ventilated place. Keep container tightly closed. P501:Dispose of contents/container to..… |
COMPUTED DESCRIPTORS
| Molecular Weight | 115.20 g/mol |
|---|---|
| XLogP3 | 2.8 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Exact Mass | 115.04557046 g/mol |
| Monoisotopic Mass | 115.04557046 g/mol |
| Topological Polar Surface Area | 44.4 Ų |
| Heavy Atom Count | 7 |
| Formal Charge | 0 |
| Complexity | 84.1 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
sec-Butyl isothiocyanate is a natural product found in Cochlearia officinalis, Brassica juncea, and other organisms with data available.