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| CAS No.: | 77-50-9 |
|---|---|
| Name: | Benzeneethanol, .alpha.-2-(dimethylamino)-1-methylethyl-.alpha.-phenyl-, propanoate (ester) |
| Molecular Structure: | |
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| Formula: | C22H29NO2 |
| Molecular Weight: | 339.478 |
| Synonyms: | Benzeneethanol, .alpha.-2-(dimethylamino)-1-methylethyl-.alpha.-phenyl-, propanoate (ester) |
| Density: | 1.0751 (rough estimate) |
| Melting Point: | 75.5°C |
| Boiling Point: | 475.43°C (rough estimate) |
| Hazard Symbols: | 3 |
| Safety: | A human poison by ingestion. An experimental poison by subcutaneous route. Experimental reproductive effects. When heated to decomposition it emits toxic fumes of NOx. See also d-PROPOXYPHENE HYDROCHLORIDE. |
| PSA: | 29.54000 |
| LogP: | 4.27550 |
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Chemistry
Molecule structure of Propoxyphene, dl- (CAS NO.77-50-9):
IUPAC Name: [4-(Dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate
Molecular Weight: 339.47116 g/mol
Molecular Formula: C22H29NO2
Density: 1.038 g/cm3
Boiling Point: 444 °C at 760 mmHg
Flash Point: 130.6 °C
Index of Refraction: 1.538
Molar Refractivity: 102.37 cm3
Molar Volume: 326.9 cm3
Polarizability: 40.58×10-24 cm3
Surface Tension: 38.4 dyne/cm
Enthalpy of Vaporization: 70.17 kJ/mol
Vapour Pressure: 4.43E-08 mmHg at 25 °C
XLogP3: 4.2
H-Bond Acceptor: 3
Rotatable Bond Count: 9
Exact Mass: 339.219829
MonoIsotopic Mass: 339.219829
Topological Polar Surface Area: 29.5
Heavy Atom Count: 25
Complexity: 397
Canonical SMILES: CCC(=O)OC(CC1=CC=CC=C1)(C2=CC=CC=C2)C(C)CN(C)C
InChI: InChI=1S/C22H29NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15,18H,5,16-17H2,1-4H3
InChIKey of Propoxyphene, dl- (CAS NO.77-50-9): XLMALTXPSGQGBX-UHFFFAOYSA-N
Toxicity Data With Reference
| 1. | orl-hmn LDLo:20 mg/kg | CTOXAO Clinical Toxicology. 10 (1977),327. | ||
| 2. | scu-mus LD50:35 mg/kg | CBINA8 Chemico-Biological Interactions. 53 (1985),77. |
Safety Profile
A human poison by ingestion. An experimental poison by subcutaneous route. Experimental reproductive effects. When heated to decomposition it emits toxic fumes of NOx. See also d-PROPOXYPHENE HYDROCHLORIDE.
Specification
Propoxyphene, dl- (CAS NO.77-50-9) is also named as 1,2-Difenyl-4-dimethylamino-3-methyl-2-butylester kyseliny
propionove ; 1,2-Difenyl-4-dimethylamino-3-methyl-2-butylester kyseliny propionove [Czech] ; 1,2-Diphenyl-2-propionoxy-3-methyl-4-dimethylaminobutane ; 4-(Dimethylamino)-3-methyl-1,2-diphenyl-2-butanol propionate ; 4-Dimethylamino-3-methyl-1,2-diphenyl-2-propoxybutane ; Benzeneethanol, alpha-(2-(dimethylamino)-1-methylethyl)-alpha-phenyl-, propanoate (ester) ; Propionic acid, alpha-(2-dimethylamino-1-methylethyl)-alpha-phenylphenethyl ester ; UNII-II2G62OV6F ; alpha-4-Dimethylamino-1,2-diphenyl-3-methyl-2-butanol propionate ; alpha-4-Dimethylamino-1,2-diphenyl-3-methyl-4-propionyloxybutane ; alpha-4-Dimethylamino-3-methyl-1,2-diphenyl-2-butanolpropionate ; alpha-N,N-Dimethyl-3,4-diphenyl-2-methyl-3-propionoxy-1-butylamine .