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Molecule
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
Identifiers
CAS Registry Number
3426-71-9
SMILES
ON=C(O)OCc1ccccc1
InChI Key
PQBSPTAPCMSZAA-UHFFFAOYSA-N
InChI
InChI=1S/C8H9NO3/c10-8(9-11)12-6-7-4-2-1-3-5-7/h1-5,11H,6H2,(H,9,10)
Names and Synonyms
- Benzyl N-Hydroxycarbamate Synonym
- Carbamic acid, N-hydroxy-, phenylmethyl ester Synonym
- Carbamic acid, hydroxy-, benzyl ester Synonym
- Carbamic acid, hydroxy-, phenylmethyl ester Synonym
- Benzyl N-hydroxycarbamate Synonym
- N-Benzyloxycarbonylhydroxylamine Synonym
- N-Hydroxycarbamic acid benzyl ester Synonym
- NSC 528506 Synonym
- Benzyl hydroxycarbamate Synonym
- N-Cbz-hydroxylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 167.16 g/mol | CAS Common Chemistry |
| 167.16400000000002 g/mol | RDKit | |
| 167.164 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 |
| 62.05 Ų | RDKit | |
| LogP | 1.5064 | RDKit |
| Molar Refractivity | 43.08130000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 167.058243148 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 167.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9NO3.
