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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 Weight:
137.13799999999998 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)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 137.14 g/mol | Legacy Database |
| cas-canonical-smile | O=C(OC=1C=CC=CC1)N None | Legacy Database |
| cas-inchi | InChI=1S/C7H7NO2/c8-7(9)10-6-4-2-1-3-5-6/h1-5H,(H2,8,9) None | Legacy Database |
| cas-inchi-key | InChIKey=BSCCSDNZEIHXOK-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 150 °C None | Legacy Database |
| cas-name | Phenyl carbamate None | Legacy Database |
| LogP | 1.55817 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 137.13799999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 137.047678464 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 | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 53.31 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 37.42550000000002 | RDKit |
