Basic Information | Post buying leads | Suppliers | Cas Database |
Name |
2H-Azepin-2-one,hexahydro-3-(3-hydroxyphenyl)-1-methyl- |
EINECS | 275-650-3 |
CAS No. | 71592-44-4 | Density | 1.128 g/cm3 |
PSA | 40.54000 | LogP | 2.05600 |
Solubility | N/A | Melting Point |
192-193℃ |
Formula | C13H17NO2 | Boiling Point | 413.983 °C at 760 mmHg |
Molecular Weight | 219.283 | Flash Point | 204.17 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
3-(3-hydroxyphenyl)-1-methylazepan-2-one;2H-azepin-2-one, hexahydro-3-(3-hydroxyphenyl)-1-methyl-; |
Article Data | 7 |
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