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Benzyl Carbamate
CAS: 621-84-1 | C8H9NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
621-84-1
Molecular Formula:
C8H9NO2
Molecular Weight:
151.165 g/mol
Names and Synonyms:
Benzyl Carbamate
Carbamic acid, phenylmethyl ester
Carbamic acid, benzyl ester
Benzyl carbamate
Carbamyl benzyl ester
Benzyl aminoformate
NSC 25317
O-Benzylcarbamate
Identifiers:
SMILES:
N=C(O)OCc1ccccc1
InChI:
InChI=1S/C8H9NO2/c9-8(10)11-6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10)
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 151.17 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Benzyl_carbamate | Legacy Database | |
| cas-boiling-point | 130-135 °C @ Press: 0.5 Torr | Legacy Database | |
| cas-canonical-smile | O=C(OCC=1C=CC=CC1)N | Legacy Database | |
| cas-inchi | InChI=1S/C8H9NO2/c9-8(10)11-6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10) | Legacy Database | |
| cas-inchi-key | InChIKey=PUJDIJCNWFYVJX-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 88 °C | Legacy Database | |
| cas-name | Benzyl carbamate | Legacy Database | |
| wikipedia-name | Benzyl carbamate | Legacy Database | |
| LogP | 1.69597 | RDKit | |
| Molecular | Molecular Weight | 151.165 g/mol | RDKit |
| Exact | Exact Molecular Weight | 151.063328528 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit | |
| Rotatable | Rotatable Bonds | 2 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 53.31 Ų | RDKit |
| Molar | Molar Refractivity | 41.58650000000002 | RDKit |
