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Molecule
Phenprobamate
CAS: 673-31-4 · C10H13NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 673-31-4
- Molecular Formula
- C10H13NO2
- Molecular Mass
- 179.22 g/mol
Identifiers
CAS Registry Number
673-31-4
SMILES
N=C(O)OCCCc1ccccc1
InChI Key
CAMYKONBWHRPDD-UHFFFAOYSA-N
InChI
InChI=1S/C10H13NO2/c11-10(12)13-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H2,11,12)
Names and Synonyms
- Phenprobamate Synonym
- Benzenepropanol, 1-carbamate Synonym
- 1-Propanol, 3-phenyl-, carbamate Synonym
- Benzenepropanol, carbamate Synonym
- Carbamic acid, 3-phenylpropyl ester Synonym
- MH 532 Synonym
- Phenprobamate Synonym
- 3-Phenyl-1-propanol carbamate Synonym
- Proformiphen Synonym
- 3-Phenylpropyl carbamate Synonym
- Extacol Synonym
- Palmita Synonym
- Spantol Synonym
- Eirenal Synonym
- Tranquil Synonym
- γ-Phenylpropyl carbamate Synonym
- Gamaquil Synonym
- Ansepron Synonym
- Quamaquil Synonym
- NSC 44682 Synonym
- NSC 50538 Synonym
- NSC 64270 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 179.22 g/mol | CAS Common Chemistry |
| 179.21900000000002 g/mol | RDKit | |
| 179.219 g/mol | RDKit | |
| Canonical SMILES | O=C(OCCCC=1C=CC=CC1)N | CAS Common Chemistry |
| InChI | InChI=1S/C10H13NO2/c11-10(12)13-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H2,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=CAMYKONBWHRPDD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 102 °C | CAS Common Chemistry |
| Name | Phenprobamate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 53.31 Ų | RDKit |
| LogP | 2.12857 | RDKit |
| 2.1286 | RDKit | |
| Molar Refractivity | 51.070500000000024 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 179.094628656 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 = 179.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H13NO2.
