2257-09-2
Product Name:
Phenethyl isothiocyanate
Formula:
C9H9NS
Synonyms:
2-Phenylethyl isothiocyanate;PEITC;Phenethyl isothiocyanate
Inquiry
CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | Colorless to pale yellow liquid; [Merck Index] Clear colorless liquid; [Sigma-Aldrich MSDS] |
|---|---|
| Boiling Point | 139.00 to 140.00 °C. @ 11.00 mm Hg |
| Solubility | 110 mg/L @ 20 °C (exp) |
| Density | 1.087-1.097 |
| Vapor Pressure | 0.01 [mmHg] |
| LogP | 3.470 |
| Refractive Index | 1.586-1.590 |
| Kovats Retention Index | 1425 1427 1429 1429 1430 1419 |
| Chemical Classes | Nitrogen Compounds -> Isothiocyanates |
SAFETY INFORMATION
| Signal word | Danger |
|---|---|
| Pictogram(s) |
 Exclamation Mark Irritant GHS07  Health Hazard GHS08 |
| GHS Hazard Statements |
H315:Skin corrosion/irritation H317:Sensitisation, Skin H319:Serious eye damage/eye irritation H334:Sensitisation, respiratory H335:Specific target organ toxicity, single exposure;Respiratory tract irritation |
| Precautionary Statement Codes |
P261:Avoid breathing dust/fume/gas/mist/vapours/spray. P264:Wash hands thoroughly after handling. P264:Wash skin thouroughly after handling. P280:Wear protective gloves/protective clothing/eye protection/face protection. P301+P312:IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell. 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 | 163.24 g/mol |
|---|---|
| XLogP3 | 3.5 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| Exact Mass | 163.04557046 g/mol |
| Monoisotopic Mass | 163.04557046 g/mol |
| Topological Polar Surface Area | 44.4 Ų |
| Heavy Atom Count | 11 |
| Formal Charge | 0 |
| Complexity | 144 |
| 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
Phenethyl isothiocyanate is an isothiocyanate having a phenethyl group attached to the nitrogen. It is a naturally occurring compound found in some cruciferous vegetables (e.g. watercress) and is known to possess anticancer properties. It has a role as an antineoplastic agent, a metabolite and an EC 1.2.1.3 [aldehyde dehydrogenase (NAD(+))] inhibitor.