2253-73-8
Product Name:
Isopropyl isothiocyanate
Formula:
C4H7NS
Synonyms:
Isopropyl mustard oil
Inquiry
CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | Colourless liquid; Penetrating mustard-like aroma |
|---|---|
| Solubility | Very slightly soluble in water; freely soluble in ether |
| Density | 0.947-0.955 |
| Refractive Index | 1.489-1.497 |
| Kovats Retention Index | 835 |
SAFETY INFORMATION
| Signal word | Warning |
|---|---|
| Pictogram(s) |
 Flame Flammables GHS02  Exclamation Mark Irritant GHS07 |
| GHS Hazard Statements |
H226:Flammable liquids H315:Skin corrosion/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. P302+P352:IF ON SKIN: wash with plenty of soap and water. 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 | 101.17 g/mol |
|---|---|
| XLogP3 | 2.4 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Exact Mass | 101.02992040 g/mol |
| Monoisotopic Mass | 101.02992040 g/mol |
| Topological Polar Surface Area | 44.4 Ų |
| Heavy Atom Count | 6 |
| Formal Charge | 0 |
| Complexity | 71.6 |
| 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
Isopropyl isothiocyanate is a natural product found in Erucaria microcarpa and Diplotaxis harra with data available.