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Molecule
Benzyl Carbamate
CAS: 621-84-1 · C8H9NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 621-84-1
- Molecular Formula
- C8H9NO2
- Molecular Mass
- 151.17 g/mol
Identifiers
CAS Registry Number
621-84-1
SMILES
N=C(O)OCc1ccccc1
InChI Key
PUJDIJCNWFYVJX-UHFFFAOYSA-N
InChI
InChI=1S/C8H9NO2/c9-8(10)11-6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10)
Names and Synonyms
- Benzyl Carbamate Synonym
- Carbamic acid, phenylmethyl ester Synonym
- Carbamic acid, benzyl ester Synonym
- Benzyl carbamate Synonym
- Carbamyl benzyl ester Synonym
- Benzyl aminoformate Synonym
- NSC 25317 Synonym
- O-Benzylcarbamate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 151.17 g/mol | CAS Common Chemistry |
| 151.165 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Benzyl_carbamate | 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 |
| 1.696 | RDKit | |
| Molar Refractivity | 41.58650000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 151.063328528 g/mol | RDKit |
| Boiling Point | 130-135 °C @ 0.5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 151.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9NO2.
