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Molecule
Phenethyl Isothiocyanate
CAS: 2257-09-2 · C9H9NS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2257-09-2
- Molecular Formula
- C9H9NS
- Molecular Mass
- 163.25 g/mol
Identifiers
CAS Registry Number
2257-09-2
SMILES
S=C=NCCc1ccccc1
InChI Key
IZJDOKYDEWTZSO-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2
Names and Synonyms
- Phenethyl Isothiocyanate Common Name
- Benzene, (2-isothiocyanatoethyl)- Synonym
- Isothiocyanic acid, phenethyl ester Synonym
- (2-Isothiocyanatoethyl)benzene Synonym
- Phenethyl mustard oil Synonym
- β-Phenylethyl isothiocyanate Synonym
- Phenylethyl isothiocyanate Synonym
- Phenylethyl mustard oil Synonym
- 2-Phenylethyl isothiocyanate Synonym
- Phenethyl isothiocyanate Synonym
- β-Phenethyl isothiocyanate Synonym
- NSC 87868 Synonym
- JC 5411 Synonym
- 1-(2-Isothiocyanatoethyl)benzene Synonym
- Beta-phenylethyl isothiocyanate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 163.25 g/mol | CAS Common Chemistry |
| 163.245 g/mol | RDKit | |
| 163.238 g/mol | chempirical lib | |
| Density | 1.09 g/cm³ | CAS Common Chemistry |
| 1.0942 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Phenethyl_isothiocyanate | CAS Common Chemistry |
| Boiling Point | 139-140 °C | CAS Common Chemistry |
| Canonical SMILES | S=C=NCCC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=IZJDOKYDEWTZSO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 203-205 °C | CAS Common Chemistry |
| Name | Phenethyl isothiocyanate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.36 Ų | RDKit |
| LogP | 2.3319 | RDKit |
| 2.13 | chempirical lib | |
| Molar Refractivity | 50.03900000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 163.045570288 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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Quick conversion
MW = 163.25 g/mol; density = 1.090 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9NS.
