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Phenyl Isothiocyanate
CAS: 103-72-0 | C7H5NS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
103-72-0
Molecular Formula:
C7H5NS
Molecular Mass:
135.19 g/mol
Names and Synonyms:
Phenyl Isothiocyanate
Benzene, isothiocyanato-
Isothiocyanic acid, phenyl ester
Isothiocyanatobenzene
Phenyl isothiocyanate
Phenyl mustard oil
Thiocarbanil
Phenyl thioisocyanate
Benzene isothiocyanate
NSC 5583
Identifiers:
SMILES:
S=C=Nc1ccccc1
InChI:
InChI=1S/C7H5NS/c9-6-8-7-4-2-1-3-5-7/h1-5H
Key Properties
Boiling Point
221 °C
CAS Common Chemistry
Melting Point
-21 °C
CAS Common Chemistry
Density
1.13 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 | 135.19 g/mol | CAS Common Chemistry |
| 135.19099999999997 g/mol | RDKit | |
| 135.01427016 g/mol | RDKit | |
| Density | 1.13 g/cm³ | CAS Common Chemistry |
| 1.13 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Phenyl_isothiocyanate | CAS Common Chemistry |
| Boiling Point | 221 °C | CAS Common Chemistry |
| Canonical SMILES | S=C=NC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H5NS/c9-6-8-7-4-2-1-3-5-7/h1-5H | CAS Common Chemistry |
| InChI Key | InChIKey=QKFJKGMPGYROCL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -21 °C | CAS Common Chemistry |
| Name | Phenyl isothiocyanate | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.36 Ų | RDKit |
| LogP | 2.4209000000000005 | RDKit |
| Molar Refractivity | 41.128000000000014 | RDKit |
