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Benzyl Isothiocyanate
CAS: 622-78-6 | C8H7NS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
622-78-6
Molecular Formula:
C8H7NS
Molecular Weight:
149.218 g/mol
Names and Synonyms:
Benzyl Isothiocyanate
Benzene, (isothiocyanatomethyl)-
Isothiocyanic acid, benzyl ester
(Isothiocyanatomethyl)benzene
Benzyl mustard oil
AB 2
Tromacaps
Tromalyt
Urogran
Benzyl isothiocyanate
Phenylmethyl isothiocyanate
NSC 118976
1-(Isothiocyanatomethyl)benzene
Identifiers:
SMILES:
S=C=NCc1ccccc1
InChI:
InChI=1S/C8H7NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 149.218 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 149.029920224 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 12.36 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.2894000000000005 | RDKit |
| molecular_mass | 149.22 g/mol | Legacy Database |
| density | 1.12 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Benzyl_isothiocyanate None | Legacy Database |
| cas-boiling-point | 243 °C None | Legacy Database |
| cas-canonical-smile | S=C=NCC=1C=CC=CC1 None | Legacy Database |
| cas-density | 1.1234 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C8H7NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2 None | Legacy Database |
| cas-inchi-key | InChIKey=MDKCFLQDBWCQCV-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 41 °C None | Legacy Database |
| cas-name | Benzyl isothiocyanate None | Legacy Database |
| wikipedia-name | Benzyl isothiocyanate None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 45.17200000000002 | RDKit |
