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Phenyl Isocyanate
CAS: 103-71-9 | C7H5NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
103-71-9
Molecular Formula:
C7H5NO
Molecular Mass:
119.12 g/mol
Names and Synonyms:
Phenyl Isocyanate
Benzene, isocyanato-
Isocyanic acid, phenyl ester
Isocyanatobenzene
Carbanil
Mondur P
Phenylcarbimide
Phenyl carbonimide
Phenyl isocyanate
NSC 74454
Identifiers:
SMILES:
O=C=Nc1ccccc1
InChI:
InChI=1S/C7H5NO/c9-6-8-7-4-2-1-3-5-7/h1-5H
Key Properties
Boiling Point
158-168 °C
CAS Common Chemistry
Melting Point
-30 °C
CAS Common Chemistry
Density
1.10 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 | 119.12 g/mol | CAS Common Chemistry |
| 119.12299999999995 g/mol | RDKit | |
| 119.03711378 g/mol | RDKit | |
| Density | 1.10 g/cm³ | CAS Common Chemistry |
| 1.0956 g/cm3 @ Temp: 19.6 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Phenyl_isocyanate | CAS Common Chemistry |
| Boiling Point | 158-168 °C | CAS Common Chemistry |
| Canonical SMILES | O=C=NC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H5NO/c9-6-8-7-4-2-1-3-5-7/h1-5H | CAS Common Chemistry |
| InChI Key | InChIKey=DGTNSSLYPYDJGL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -30 °C | CAS Common Chemistry |
| Name | Phenyl isocyanate | 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 | 29.43 Ų | RDKit |
| LogP | 1.6539 | RDKit |
| Molar Refractivity | 34.22350000000001 | RDKit |
