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| CAS No.: | 861960-34-1 |
|---|---|
| Name: | 7-METHOXY-3,4-DIHYDRO-1-NAPHTHALENYL-ACETONITRILE |
| Article Data: | 11 |
| Molecular Structure: | |
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| Formula: | C13H13NO |
| Molecular Weight: | 199.252 |
| Synonyms: | 2-(7-methoxy-3,4-dihydronaphthalen-1-yl)acetonitrile |
| Density: | 1.092 g/cm3 |
| Melting Point: | 41-43°C |
| Boiling Point: | 349.603 °C at 760 mmHg |
| Flash Point: | 147.517 °C |
| PSA: | 33.02000 |
| LogP: | 2.93848 |
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Specification
The 7-Methoxy-3,4-dihydro-1-naphthalenylacetonitrile, with the CAS registry number 861960-34-1, belongs to the product categories of Aromatics Compounds; Aromatics; Intermediate of Agomelatine. This chemical's molecular formula is C13H13NO and molecular weight is 199.25. What's more, its systematic name is the same with its product name.
Physical properties about 7-Methoxy-3,4-dihydro-1-naphthalenylacetonitrile are: (1)ACD/LogP: 2.64; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.64; (4)ACD/LogD (pH 7.4): 2.64; (5)ACD/BCF (pH 5.5): 59.78; (6)ACD/BCF (pH 7.4): 59.78; (7)ACD/KOC (pH 5.5): 650.50; (8)ACD/KOC (pH 7.4): 650.50; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 33.02 Å2; (13)Index of Refraction: 1.554; (14)Molar Refractivity: 58.557 cm3; (15)Molar Volume: 182.506 cm3; (16)Polarizability: 23.214×10-24cm3; (17)Surface Tension: 41.997 dyne/cm; (18)Density: 1.092 g/cm3; (19)Flash Point: 147.517 °C; (20)Enthalpy of Vaporization: 59.411 kJ/mol; (21)Boiling Point: 349.603 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: N#CCC=2c1c(ccc(OC)c1)CCC=2
(2) InChI: InChI=1S/C13H13NO/c1-15-12-6-5-10-3-2-4-11(7-8-14)13(10)9-12/h4-6,9H,2-3,7H2,1H3
(3) InChIKey: MGJHVZKRAOYORH-UHFFFAOYSA-N