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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 Mass:
151.17 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)
Key Properties
Boiling Point
130-135 °C @ Press: 0.5 Torr
CAS Common Chemistry
Melting Point
88 °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 | 151.17 g/mol | CAS Common Chemistry |
| 151.165 g/mol | RDKit | |
| 151.063328528 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Benzyl_carbamate | CAS Common Chemistry |
| Boiling Point | 130-135 °C @ Press: 0.5 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)N | CAS Common Chemistry |
| InChI | InChI=1S/C8H9NO2/c9-8(10)11-6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=PUJDIJCNWFYVJX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 88 °C | CAS Common Chemistry |
| Name | Benzyl carbamate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 53.31 Ų | RDKit |
| LogP | 1.69597 | RDKit |
| Molar Refractivity | 41.58650000000002 | RDKit |
