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Phenprobamate
CAS: 673-31-4 | C10H13NO2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
673-31-4
Molecular Formula:
C10H13NO2
Molecular Mass:
179.22 g/mol
Names and Synonyms:
Phenprobamate
Benzenepropanol, 1-carbamate
1-Propanol, 3-phenyl-, carbamate
Benzenepropanol, carbamate
Carbamic acid, 3-phenylpropyl ester
MH 532
Phenprobamate
3-Phenyl-1-propanol carbamate
Proformiphen
3-Phenylpropyl carbamate
Extacol
Palmita
Spantol
Eirenal
Tranquil
γ-Phenylpropyl carbamate
Gamaquil
Ansepron
Quamaquil
NSC 44682
NSC 50538
NSC 64270
Identifiers:
SMILES:
N=C(O)OCCCc1ccccc1
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)
Key Properties
Melting Point
102 °C
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 | 179.22 g/mol | CAS Common Chemistry |
| 179.21900000000002 g/mol | RDKit | |
| 179.094628656 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 |
| Molar Refractivity | 51.070500000000024 | RDKit |
