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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 Mass:
149.22 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
Key Properties
Boiling Point
243 °C
CAS Common Chemistry
Melting Point
41 °C
CAS Common Chemistry
Density
1.12 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 | 149.22 g/mol | CAS Common Chemistry |
| 149.218 g/mol | RDKit | |
| 149.029920224 g/mol | RDKit | |
| Density | 1.12 g/cm³ | CAS Common Chemistry |
| 1.1234 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Benzyl_isothiocyanate | CAS Common Chemistry |
| Boiling Point | 243 °C | CAS Common Chemistry |
| Canonical SMILES | S=C=NCC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H7NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MDKCFLQDBWCQCV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 41 °C | CAS Common Chemistry |
| Name | Benzyl isothiocyanate | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.36 Ų | RDKit |
| LogP | 2.2894000000000005 | RDKit |
| Molar Refractivity | 45.17200000000002 | RDKit |
