≥97% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at 2-8°C,Argon charged Ships Wet ice Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | CC[C@H](C1=CC=CC=C1)N=C=S |
|---|---|
| IUPAC Name | [(1R)-1-isothiocyanatopropyl]benzene |
| InChIKey | KLNMIWGOGGBFNV-SNVBAGLBSA-N |
| INCHI | 1S/C10H11NS/c1-2-10(11-8-12)9-6-4-3-5-7-9/h3-7,10H,2H2,1H3/t10-/m1/s1 |
| Isomeric SMILES | CC[C@H](C1=CC=CC=C1)N=C=S |
| Molecular Weight | 177.27 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Phenylpropanes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylpropanes |
| Alternative Parents | Isothiocyanates Propargyl-type 1,3-dipolar organic compounds Organonitrogen compounds Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Phenylpropane - Isothiocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. |
| External Descriptors | Not available |
| Sensitivity | Moisture sensitive |
|---|---|
| Boil Point(°C) | 128-129°/9mm |
| Molecular Weight | 177.270 g/mol |
| XLogP3 | 4.000 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| Exact Mass | 177.061 Da |
| Monoisotopic Mass | 177.061 Da |
| Topological Polar Surface Area | 44.500 Ų |
| Heavy Atom Count | 12 |
| Formal Charge | 0 |
| Complexity | 167.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 1 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
H2504720