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| CAS No.: | 71592-44-4 |
|---|---|
| Name: | hexahydro-3-(3-hydroxyphenyl)-1-methyl-2H-azepin-2-one |
| Article Data: | 7 |
| Molecular Structure: | |
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| Formula: | C13H17NO2 |
| Molecular Weight: | 219.283 |
| Synonyms: | 3-(3-hydroxyphenyl)-1-methylazepan-2-one;2H-azepin-2-one, hexahydro-3-(3-hydroxyphenyl)-1-methyl-; |
| EINECS: | 275-650-3 |
| Density: | 1.128 g/cm3 |
| Melting Point: | 192-193℃ |
| Boiling Point: | 413.983 °C at 760 mmHg |
| Flash Point: | 204.17 °C |
| PSA: | 40.54000 |
| LogP: | 2.05600 |
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- Total:24 Page 1 of 1 1
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Specification
The 2H-Azepin-2-one,hexahydro-3-(3-hydroxyphenyl)-1-methyl-, with the CAS registry number 71592-44-4 and EINECS registry number 275-650-3, has the systematic name of 3-(3-hydroxyphenyl)-1-methylazepan-2-one. And the molecular formula of this chemical is C13H17NO2.
The physical properties of 2H-Azepin-2-one,hexahydro-3-(3-hydroxyphenyl)-1-methyl- are as followings: (1)ACD/LogP: 2.89; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 3; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 2; (6)Polar Surface Area: 40.54 Å2; (7)Index of Refraction: 1.555; (8)Molar Refractivity: 62.401 cm3; (9)Molar Volume: 194.358 cm3; (10)Polarizability: 24.738×10-24cm3; (11)Surface Tension: 43.548 dyne/cm; (12)Density: 1.128 g/cm3; (13)Flash Point: 204.17 °C; (14)Enthalpy of Vaporization: 69.274 kJ/mol; (15)Boiling Point: 413.983 °C at 760 mmHg; (16)Vapour Pressure: 0 mmHg at 25°C.
Uses of 2H-Azepin-2-one,hexahydro-3-(3-hydroxyphenyl)-1-methyl-: It can react with sulfuric acid dimethyl ester to produce hexahydro-3-(3-methoxyphenyl)-1-methyl[2H]azepin-2-one. This reaction will need reagent aq. sodium hydroxide, and the yield is about 90%.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C2N(C)CCCCC2c1cccc(O)c1
(2)InChI: InChI=1/C13H17NO2/c1-14-8-3-2-7-12(13(14)16)10-5-4-6-11(15)9-10/h4-6,9,12,15H,2-3,7-8H2,1H3
(3)InChIKey: IBNKFKLIUOMAQB-UHFFFAOYAA