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Phenyl Carbamate
CAS: 622-46-8 | C7H7NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
622-46-8
Molecular Formula:
C7H7NO2
Molecular Mass:
137.14 g/mol
Names and Synonyms:
Phenyl Carbamate
Carbamic acid, phenyl ester
Phenyl carbamate
NSC 66509
O-Phenyl carbamate
Identifiers:
SMILES:
N=C(O)Oc1ccccc1
InChI:
InChI=1S/C7H7NO2/c8-7(9)10-6-4-2-1-3-5-6/h1-5H,(H2,8,9)
Key Properties
Melting Point
150 °C
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 | 137.14 g/mol | CAS Common Chemistry |
| 137.13799999999998 g/mol | RDKit | |
| 137.047678464 g/mol | RDKit | |
| Canonical SMILES | O=C(OC=1C=CC=CC1)N | CAS Common Chemistry |
| InChI | InChI=1S/C7H7NO2/c8-7(9)10-6-4-2-1-3-5-6/h1-5H,(H2,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=BSCCSDNZEIHXOK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 150 °C | CAS Common Chemistry |
| Name | Phenyl carbamate | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 53.31 Ų | RDKit |
| LogP | 1.55817 | RDKit |
| Molar Refractivity | 37.42550000000002 | RDKit |
