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CAS No.: | 71556-74-6 |
---|---|
Name: | 3-ETHYL-3-(3-HYDROXYPHENYL)-1-METHYLAZEPAN-2-ONE |
Article Data: | 9 |
Molecular Structure: | |
Formula: | C15H21NO2 |
Molecular Weight: | 247.337 |
Synonyms: | 3-ETHYL-3-(3-HYDROXYPHENYL)-1-METHYLAZEPAN-2-ONE;3-ethylhexahydro-3-(3-hydroxyphenyl)-1-methyl-2H-azepin-2-one;3-Ethyl-3-(3-hydroxyphenyl)-1-methylazepan-2-one, tech |
EINECS: | 275-622-0 |
Density: | 1.073 |
Melting Point: | 172 °C |
Boiling Point: | 429.8 °C at 760 mmHg |
Flash Point: | 213.7 °C |
Risk Codes: | 20/21/22-36/37/38 |
Safety: | 22-26-36/37/39 |
PSA: | 40.54000 |
LogP: | 2.62020 |
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This chemical is called 2H-Azepin-2-one,3-ethylhexahydro-3-(3-hydroxyphenyl)-1-methyl-, and it can also be named as 3-Ethylhexahydro-3-(3-hydroxyphenyl)-1-methyl-2H-azepin-2-one. With the molecular formula of C15H21NO2, its molecular weight is 247.33. The CAS registry number of this chemical is 71556-74-6.
Other characteristics of the 2H-Azepin-2-one,3-ethylhexahydro-3-(3-hydroxyphenyl)-1-methyl- can be summarised as followings: (1)ACD/LogP: 2.63; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.63; (4)ACD/LogD (pH 7.4): 2.63; (5)ACD/BCF (pH 5.5): 59.15; (6)ACD/BCF (pH 7.4): 58.89; (7)ACD/KOC (pH 5.5): 645.64; (8)ACD/KOC (pH 7.4): 642.77; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 29.54 Å2; (13)Index of Refraction: 1.534; (14)Molar Refractivity: 71.63 cm3; (15)Molar Volume: 230.3 cm3; (16)Polarizability: 28.39×10-24cm3; (17)Surface Tension: 39.5 dyne/cm; (18)Density: 1.073 g/cm3; (19)Flash Point: 213.7 °C; (20)Enthalpy of Vaporization: 71.17 kJ/mol; (21)Boiling Point: 429.8 °C at 760 mmHg; (22)Vapour Pressure: 5.43E-08 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: O=C1N(C)CCCCC1(c2cccc(O)c2)CC
2.InChI: InChI=1/C15H21NO2/c1-3-15(12-7-6-8-13(17)11-12)9-4-5-10-16(2)14(15)18/h6-8,11,17H,3-5,9-10H2,1-2H3
3.InChIKey: YFSJZMANJNLCOQ-UHFFFAOYAI