2H-Azepin-2-one,3-ethylhexahydro-3-(3-hydroxyphenyl)-1-methyl- supplier

Name
3-ETHYL-3-(3-HYDROXYPHENYL)-1-METHYLAZEPAN-2-ONE
EINECS 275-622-0
CAS No. 71556-74-6
Article Data9
CAS DataBase
Density 1.073
Solubility
Melting Point 172 °C
Formula C₁₅H₂₁NO₂
Boiling Point 429.8 °C at 760 mmHg
Molecular Weight 247.337
Flash Point 213.7 °C
Transport Information
Appearance
Safety 22-26-36/37/39
Risk Codes 20/21/22-36/37/38
Molecular Structure
Hazard Symbols
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
PSA 40.54000
LogP 2.62020

2H-Azepin-2-one,3-ethylhexahydro-3-(3-hydroxyphenyl)-1-methyl- 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

Product Name

3-ETHYL-3-(3-HYDROXYPHENYL)-1-METHYLAZEPAN-2-ONE

2H-Azepin-2-one,3-ethylhexahydro-3-(3-hydroxyphenyl)-1-methyl- Specification

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