4404-45-9
Product Name:
HEXYL ISOTHIOCYANATE
Formula:
C7H13NS
Synonyms:
n-Hexyl mustard oil;1-Isothiocyanatohexane
Inquiry
CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | Colourless to yellow liquid; sharp green irritating aroma |
|---|---|
| Boiling Point | 218.00 to 219.00 °C. @ 760.00 mm Hg |
| Solubility | very slightly |
| Density | 0.931-0.941 (20°) |
| Refractive Index | 1.490-1.494 |
| Kovats Retention Index | 1185 |
SAFETY INFORMATION
| Signal word | Danger |
|---|---|
| Pictogram(s) |
 Skull and Crossbones Acute Toxicity GHS06 |
| GHS Hazard Statements |
H315:Skin corrosion/irritation H319:Serious eye damage/eye irritation H335:Specific target organ toxicity, single exposure;Respiratory tract irritation |
| Precautionary Statement Codes |
P261:Avoid breathing dust/fume/gas/mist/vapours/spray. P280:Wear protective gloves/protective clothing/eye protection/face protection. P301+P310:IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician. 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 | 143.25 g/mol |
|---|---|
| XLogP3 | 3.9 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 5 |
| Exact Mass | 143.07687059 g/mol |
| Monoisotopic Mass | 143.07687059 g/mol |
| Topological Polar Surface Area | 44.4 Ų |
| Heavy Atom Count | 9 |
| Formal Charge | 0 |
| Complexity | 95.1 |
| 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 |