103-72-0
Product Name:
Phenyl isothiocyanate
Formula:
C7H5NS
Synonyms:
Isothiocyanic acid phenyl ester, PTC;Phenyl isothiocyanate;PITC
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CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | Liquid; [Merck Index] Colorless liquid; [Sigma-Aldrich MSDS] |
|---|---|
| Vapor Pressure | 1.5 [mmHg] |
| Kovats Retention Index | 1163 |
| Chemical Classes | Nitrogen Compounds -> Isothiocyanates |
SAFETY INFORMATION
| Signal word | Danger |
|---|---|
| Pictogram(s) |
 Corrosion Corrosives GHS05  Skull and Crossbones Acute Toxicity GHS06  Health Hazard GHS08 |
| GHS Hazard Statements |
H301:Acute toxicity,oral H314:Skin corrosion/irritation H317:Sensitisation, Skin H334:Sensitisation, respiratory |
| Precautionary Statement Codes |
P261:Avoid breathing dust/fume/gas/mist/vapours/spray. P270:Do not eat, drink or smoke when using this product. 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. |
COMPUTED DESCRIPTORS
| Molecular Weight | 135.19 g/mol |
|---|---|
| XLogP3 | 3.3 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Exact Mass | 135.01427034 g/mol |
| Monoisotopic Mass | 135.01427034 g/mol |
| Topological Polar Surface Area | 44.4 Ų |
| Heavy Atom Count | 9 |
| Formal Charge | 0 |
| Complexity | 121 |
| 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
Phenyl isothiocyanate is an isothiocyanate having a phenyl group attached to the nitrogen; used for amino acid sequencing in the Edman degradation. It has a role as an allergen and a reagent.