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Molecule
Phenyl Carbamate
CAS: 622-46-8 · C7H7NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 622-46-8
- Molecular Formula
- C7H7NO2
- Molecular Mass
- 137.14 g/mol
Identifiers
CAS Registry Number
622-46-8
SMILES
N=C(O)Oc1ccccc1
InChI Key
BSCCSDNZEIHXOK-UHFFFAOYSA-N
InChI
InChI=1S/C7H7NO2/c8-7(9)10-6-4-2-1-3-5-6/h1-5H,(H2,8,9)
Names and Synonyms
- Phenyl Carbamate Synonym
- Carbamic acid, phenyl ester Synonym
- Phenyl carbamate Synonym
- NSC 66509 Synonym
- O-Phenyl carbamate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 137.14 g/mol | CAS Common Chemistry |
| 137.13799999999998 g/mol | RDKit | |
| 137.138 g/mol | RDKit | |
| Canonical SMILES | O=C(OC=1C=CC=CC1)N | CAS Common Chemistry |
| InChI | InChI=1S/C7H7NO2/c8-7(9)10-6-4-2-1-3-5-6/h1-5H,(H2,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=BSCCSDNZEIHXOK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 150 °C | CAS Common Chemistry |
| Name | Phenyl carbamate | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 53.31 Ų | RDKit |
| LogP | 1.55817 | RDKit |
| 1.5582 | RDKit | |
| Molar Refractivity | 37.42550000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 137.047678464 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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 = 137.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7NO2.
