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57704-16-2

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Basic Information
CAS No.: 57704-16-2
Name: 1'-Hydroxybufuralol
Article Data: 1
Molecular Structure:
Molecular Structure of 57704-16-2 (1'-Hydroxybufuralol)
Formula: C16H23NO3
Molecular Weight: 277.364
Synonyms: 1'-Hydroxybufuralol;Ro 03-7410;
Density: 1.139g/cm3
Melting Point: 41-49°C
Boiling Point: 433 °C at 760 mmHg
Flash Point: 215.7 °C
PSA: 65.63000
LogP: 3.29850
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Specification

The 1'-Hydroxybufuralol with the CAS number 57704-16-2 is also called 2,7-Benzofurandimethanol,a2-[[(1,1-dimethylethyl)amino]methyl]-a7-methyl-. Both the systematic name and IUPAC name are 2-(tert-butylamino)-1-[7-(1-hydroxyethyl)-1-benzofuran-2-yl]ethanol. Its molecular formula is C16H23NO3.

The properties of the 1'-Hydroxybufuralol are: (1)ACD/LogP: 1.55; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 4; (4)#H bond donors: 3; (5)#Freely Rotating Bonds: 7; (6)Polar Surface Area: 34.84 Å2; (7)Index of Refraction: 1.577; (8)Molar Refractivity: 80.66 cm3; (9)Molar Volume: 243.3 cm3; (10)Polarizability: 31.97×10-24cm3; (11)Surface Tension: 45.2 dyne/cm; (12)Enthalpy of Vaporization: 72.62 kJ/mol; (13)Vapour Pressure: 2.88×10-8 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: OC(c2cccc1c2oc(c1)C(O)CNC(C)(C)C)C
(2)InChI: InChI=1/C16H23NO3/c1-10(18)12-7-5-6-11-8-14(20-15(11)12)13(19)9-17-16(2,3)4/h5-8,10,13,17-19H,9H2,1-4H3
(3)InChIKey: GTYMTYBCXVOBBB-UHFFFAOYAT