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| CAS No.: | 22246-71-5 |
|---|---|
| Name: | 8-Methoxy-2,3,4,5-tetrahydrobenzo[c]azepin-1-one |
| Molecular Structure: | |
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| Formula: | C11H13NO2 |
| Molecular Weight: | 191.23 |
| Synonyms: | 4-Methoxy-2,3,5,6-tetrafluorobenzoicacid; |
| EINECS: | 604-604-1 |
| Density: | 1.121 g/cm3 |
| Boiling Point: | 440.156 °C at 760 mmHg |
| Flash Point: | 219.999 °C |
| PSA: | 38.33000 |
| LogP: | 1.70000 |
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Specification
The 8-Methoxy-2,3,4,5-tetrahydrobenzo[c]azepin-1-one with cas registry number of 22246-71-5, whose systematic name is 8-methoxy-2,3,4,5-tetrahydro-1H-2-benzazepin-1-one. And it is also named 1H-2-Benzazepin-1-one, 2,3,4,5-tetrahydro-8-methoxy-.
Physical properties about this chemical are: (1)ACD/LogP: 0.93; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.93; (4)ACD/LogD (pH 7.4): 0.93; (5)ACD/BCF (pH 5.5): 3.02; (6)ACD/BCF (pH 7.4): 3.02; (7)ACD/KOC (pH 5.5): 76.72; (8)ACD/KOC (pH 7.4): 76.72; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 29.54 Å2; (13)Index of Refraction: 1.536; (14)Molar Refractivity: 53.19 cm3; (15)Molar Volume: 170.5 cm3; (16)Polarizability: 21.08×10-24cm3; (17)Surface Tension: 38.4 dyne/cm; (18)Enthalpy of Vaporization: 69.72 kJ/mol; (19)Vapour Pressure: 6.02E-08 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES:O=C2c1c(ccc(OC)c1)CCCN2;
(2)InChI:InChI=1/C11H13NO2/c1-14-9-5-4-8-3-2-6-12-11(13)10(8)7-9/h4-5,7H,2-3,6H2,1H3,(H,12,13);
(3)InChIKey:GPWGAOXFZLKGQY-UHFFFAOYAA;
(4)Std. InChI:InChI=1S/C11H13NO2/c1-14-9-5-4-8-3-2-6-12-11(13)10(8)7-9/h4-5,7H,2-3,6H2,1H3,(H,12,13);
(5)Std. InChIKey:GPWGAOXFZLKGQY-UHFFFAOYSA-N