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42079-68-5

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Basic Information
CAS No.: 42079-68-5
Name: 2'-HYDROXY-6'-METHOXYCHALCONE
Article Data: 14
Molecular Structure:
Molecular Structure of 42079-68-5 (2'-HYDROXY-6'-METHOXYCHALCONE)
Formula: C16H14O3
Molecular Weight: 254.285
Synonyms: 2-Hydroxy-6-methoxychalcone;(2E)-1-(2-hydroxy-6-methoxyphenyl)-3-phenylprop-2-en-1-one;(E)-1-(2-Hydroxy-6-methoxy-phenyl)-3-phenyl-propenone;2-propen-1-one, 1-(2-hydroxy-6-methoxyphenyl)-3-phenyl-, (2E)-;
EINECS: 255-651-5
Density: 1.197 g/cm3
Melting Point: 55 °C (methanol)
Boiling Point: 455.9 °C at 760 mmHg
Flash Point: 172.1 °C
PSA: 46.53000
LogP: 3.29690
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Specification

The (E)-1-(2-Hydroxy-6-methoxy-phenyl)-3-phenyl-prop-2-en-1-one, with the CAS registry number 42079-68-5, is also known as 2'-Hydroxy-6'-methoxychalcone. It belongs to the product category of Chalcones. Its EINECS number is 255-651-5. This chemical's molecular formula is C16H14O3 and molecular weight is 254.28. What's more, its systematic name is (2E)-1-(2-hydroxy-6-methoxyphenyl)-3-phenylprop-2-en-1-one. 

Physical properties of (E)-1-(2-Hydroxy-6-methoxy-phenyl)-3-phenyl-prop-2-en-1-one are: (1)ACD/LogP: 3.85; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.84; (4)ACD/LogD (pH 7.4): 3.47; (5)ACD/BCF (pH 5.5): 485.73; (6)ACD/BCF (pH 7.4): 206.95; (7)ACD/KOC (pH 5.5): 2899.9; (8)ACD/KOC (pH 7.4): 1235.56; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.631; (14)Molar Refractivity: 75.66 cm3; (15)Molar Volume: 212.2 cm3; (16)Polarizability: 29.99×10-24 cm3; (17)Surface Tension: 49.3 dyne/cm; (18)Density: 1.197 g/cm3; (19)Flash Point: 172.1 °C; (20)Enthalpy of Vaporization: 74.32 kJ/mol; (21)Boiling Point: 455.9 °C at 760 mmHg; (22)Vapour Pressure: 6.24E-09 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: O=C(c1c(O)cccc1OC)\C=C\c2ccccc2
(2)InChI: InChI=1/C16H14O3/c1-19-15-9-5-8-13(17)16(15)14(18)11-10-12-6-3-2-4-7-12/h2-11,17H,1H3/b11-10+
(3)InChIKey: ZGXVPIGRFJUIEA-ZHACJKMWBO