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71556-74-6

Basic Information
CAS No.: 71556-74-6
Name: 3-ETHYL-3-(3-HYDROXYPHENYL)-1-METHYLAZEPAN-2-ONE
Article Data: 9
Molecular Structure:
Molecular Structure of 71556-74-6 (3-ETHYL-3-(3-HYDROXYPHENYL)-1-METHYLAZEPAN-2-ONE)
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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Specification

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