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| CAS No.: | 475231-21-1 |
|---|---|
| Name: | 3'-Hydroxypterostilbene |
| Article Data: | 8 |
| Cas Database | |
| Molecular Structure: | |
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| Formula: | C16H16O4 |
| Molecular Weight: | 272.301 |
| Synonyms: | 3'-Hydroxypterostilbene;4-[(E)-2-(3,5-Dimethoxyphenyl)ethenyl]benzene-1,2-diol;4-[(E)-2-(3,5-Dimethoxyphenyl)vinyl]benzene-1,2-diol;4-[2-(3,5-Dimethoxy-phenyl)-vinyl]-benzene-1,2-diol; |
| EINECS: | 610-361-1 |
| Density: | 1.252 g/cm3 |
| Boiling Point: | 469.67 °C at 760 mmHg |
| Flash Point: | 237.848 °C |
| PSA: | 58.92000 |
| LogP: | 3.28540 |
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Specification
The systematic name of 3'-Hydroxypterostilbene is 4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]benzene-1,2-diol. With the CAS registry number 475231-21-1, it is also named as 1,2-Benzenediol,4-[(1E)-2-(3,5-dimethoxyphenyl)ethenyl]-. The product's category is Reference Substance. In addition, its molecular formula is C16H16O4 and molecular weight is 272.29.
The other characteristics of 3'-Hydroxypterostilbene can be summarized as: (1)ACD/LogP: 3.71; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4; (4)ACD/LogD (pH 7.4): 4; (5)ACD/BCF (pH 5.5): 366; (6)ACD/BCF (pH 7.4): 362; (7)ACD/KOC (pH 5.5): 2380; (8)ACD/KOC (pH 7.4): 2353; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 58.92 Å2; (13)Index of Refraction: 1.665; (14)Molar Refractivity: 80.767 cm3; (15)Molar Volume: 217.505 cm3; (16)Polarizability: 32.018×10-24cm3; (17)Surface Tension: 52.446 dyne/cm; (18)Density: 1.252 g/cm3; (19)Flash Point: 237.848 °C; (20)Enthalpy of Vaporization: 76.007 kJ/mol; (21)Boiling Point: 469.67 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: Oc2ccc(\C=C\c1cc(OC)cc(OC)c1)cc2O
(2)InChI: InChI=1/C16H16O4/c1-19-13-7-12(8-14(10-13)20-2)4-3-11-5-6-15(17)16(18)9-11/h3-10,17-18H,1-2H3/b4-3+
(3)InChIKey: UQRBFXIUUDJHSN-ONEGZZNKBC
(4)Std. InChI: InChI=1S/C16H16O4/c1-19-13-7-12(8-14(10-13)20-2)4-3-11-5-6-15(17)16(18)9-11/h3-10,17-18H,1-2H3/b4-3+
(5)Std. InChIKey: UQRBFXIUUDJHSN-ONEGZZNKSA-N