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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
Names and Synonyms:
Phenethyl Isothiocyanate
Benzene, (2-isothiocyanatoethyl)-
Isothiocyanic acid, phenethyl ester
(2-Isothiocyanatoethyl)benzene
Phenethyl mustard oil
β-Phenylethyl isothiocyanate
Phenylethyl isothiocyanate
Phenylethyl mustard oil
2-Phenylethyl isothiocyanate
Phenethyl isothiocyanate
β-Phenethyl isothiocyanate
NSC 87868
JC 5411
1-(2-Isothiocyanatoethyl)benzene
Beta-phenylethyl isothiocyanate
Identifiers:
SMILES:
S=C=NCCc1ccccc1
InChI:
InChI=1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2
Key Properties
Boiling Point
139-140 °C
CAS Common Chemistry
Melting Point
203-205 °C
CAS Common Chemistry
Density
1.09 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 163.25 g/mol | CAS Common Chemistry |
| 163.245 g/mol | RDKit | |
| 163.045570288 g/mol | RDKit | |
| 163.238 g/mol | chempirical lib | |
| Density | 1.09 g/cm³ | CAS Common Chemistry |
| 1.0942 g/cm3 @ Temp: 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 |
| 1 | chempirical lib | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.36 Ų | RDKit |
| 44.36 Ų | chempirical lib | |
| LogP | 2.3319 | RDKit |
| 2.13 | chempirical lib | |
| Molar Refractivity | 50.03900000000002 | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib |
Related Molecules
Other compounds with formula C9H9NS
Benzene, 2-isothiocyanato-1,3-dimethyl-
CAS: 19241-16-8
Benzene, 4-isothiocyanato-1,2-dimethyl-
CAS: 19241-17-9
Benzene, 1-ethyl-2-isothiocyanato-
CAS: 19241-19-1
Benzene, 1-ethyl-3-isothiocyanato-
CAS: 19241-20-4
2,6-Dimethylbenzothiazole
CAS: 2941-71-1
(1-Isothiocyanatoethyl)Benzene
CAS: 32393-32-1
