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| CAS No.: | 102-93-2 |
|---|---|
| Name: | 3-Phenyl-propionamide |
| Article Data: | 129 |
| Molecular Structure: | |
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| Formula: | C9H11NO |
| Molecular Weight: | 149.192 |
| Synonyms: | Hydrocinnamamide(6CI,7CI,8CI);3-Phenylpropanamide;3-Phenylpropionamide;NSC 229316;b-Phenylpropionamide; |
| Density: | 1.069 g/cm3 |
| Melting Point: | 99.0 to 103.0 °C |
| Boiling Point: | 339.851 °C at 760 mmHg |
| Flash Point: | 159.336 °C |
| Appearance: | White crystal Purity |
| Safety: | 24/25 |
| PSA: | 43.09000 |
| LogP: | 1.80480 |
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Specification
The 3-Phenyl-propionamide, with CAS registry number 102-93-2, has the systematic name of 3-phenylpropanamide. And its IUPAC name is the same one. Besides this, it is also called benzenepropanamide. Its system generated number is 0000102932.
Physical properties about this chemical are: (1)ACD/LogP: 0.91; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.91; (4)ACD/LogD (pH 7.4): 0.91; (5)ACD/BCF (pH 5.5): 2.89; (6)ACD/BCF (pH 7.4): 2.89; (7)ACD/KOC (pH 5.5): 74.39; (8)ACD/KOC (pH 7.4): 74.39; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 20.31 Å2; (13)Index of Refraction: 1.543; (14)Molar Refractivity: 43.99 cm3; (15)Molar Volume: 139.5 cm3; (16)Polarizability: 17.44×10-24cm3; (17)Surface Tension: 43.1 dyne/cm; (18)Enthalpy of Vaporization: 58.33 kJ/mol; (19)Vapour Pressure: 8.94E-05 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(N)CCc1ccccc1
(2)InChI: InChI=1/C9H11NO/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,10,11)
(3)InChIKey: VYIBCOSBNVFEIW-UHFFFAOYAF
(4)Std. InChI: InChI=1S/C9H11NO/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,10,11)
(5)Std. InChIKey: VYIBCOSBNVFEIW-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rabbit | LDLo | intravenous | 90mg/kg (90mg/kg) | Comptes Rendus Hebdomadaires des Seances, Academie des Sciences. Vol. 153, Pg. 895, 1911. |