CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | Colourless to yellow liquid; Green pungent aroma |
|---|---|
| Solubility | Very slightly soluble in water; freely soluble in ether |
| Density | 0.935-0.945 |
| LogP | 2.82 |
| Refractive Index | 1.491-1.499 |
| Kovats Retention Index | 974 921 926 931 919 |
SAFETY INFORMATION
| Signal word | Danger |
|---|---|
| Pictogram(s) |
 Flame Flammables GHS02  Corrosion Corrosives GHS05  Skull and Crossbones Acute Toxicity GHS06 |
| GHS Hazard Statements |
H226:Flammable liquids H301:Acute toxicity,oral H311:Acute toxicity,dermal H314:Skin corrosion/irritation H318:Serious eye damage/eye irritation H332:Acute toxicity,inhalation |
| Precautionary Statement Codes |
P210:Keep away from heat/sparks/open flames/hot surfaces. — No smoking. 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. P405:Store locked up. |
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 | 82.1 |
| 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
Isobutyl isothiocyanate is a natural product found in Sinapis alba with data available.