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Benzyl N-Hydroxycarbamate
CAS: 3426-71-9 | C8H9NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3426-71-9
Molecular Formula:
C8H9NO3
Molecular Mass:
167.16 g/mol
Names and Synonyms:
Benzyl N-Hydroxycarbamate
Carbamic acid, N-hydroxy-, phenylmethyl ester
Carbamic acid, hydroxy-, benzyl ester
Carbamic acid, hydroxy-, phenylmethyl ester
Benzyl N-hydroxycarbamate
N-Benzyloxycarbonylhydroxylamine
N-Hydroxycarbamic acid benzyl ester
NSC 528506
Benzyl hydroxycarbamate
N-Cbz-hydroxylamine
Identifiers:
SMILES:
ON=C(O)OCc1ccccc1
InChI:
InChI=1S/C8H9NO3/c10-8(9-11)12-6-7-4-2-1-3-5-7/h1-5,11H,6H2,(H,9,10)
Key Properties
Melting Point
68-69 °C @ Solvent: Diethyl ether, Ligroine
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 | 167.16 g/mol | CAS Common Chemistry |
| 167.16400000000002 g/mol | RDKit | |
| 167.058243148 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)NO | CAS Common Chemistry |
| InChI | InChI=1S/C8H9NO3/c10-8(9-11)12-6-7-4-2-1-3-5-7/h1-5,11H,6H2,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=PQBSPTAPCMSZAA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 68-69 °C @ Solvent: Diethyl ether, Ligroine | CAS Common Chemistry |
| Name | Benzyl N-hydroxycarbamate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 62.05000000000001 Ų | RDKit |
| LogP | 1.5064 | RDKit |
| Molar Refractivity | 43.08130000000002 | RDKit |
