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246021-20-5

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Basic Information
CAS No.: 246021-20-5
Name: 9,11-Didehydroestriol
Molecular Structure:
Molecular Structure of 246021-20-5 (9,11-Didehydroestriol)
Formula: C18H22O3
Molecular Weight: 286.37
Synonyms: Estra-1,3,5,9(11)-tetraene-3,16a,17b-triol;
Density: 1.314 g/cm3
Boiling Point: 491.918 °C at 760 mmHg
Flash Point: 234.135 °C
Hazard Symbols: HarmfulXn
Risk Codes: 62-63
Safety: 62-63
PSA: 60.69000
LogP: 2.63870
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Specification

The cas register number of 9,11-Didehydroestriol is 246021-20-5. It also can be called as Estra-1,3,5,9(11)-tetraene-3,16a,17b-triol and the Systematic name about this chemical is (16α,17β)-estra-1,3,5(10),9(11)-tetraene-3,16,17-triol. This chemical has risk of impaired fertility and possible risk of harm to the unborn child.When you are using it, wear suitable protective clothing and gloves.

Physical properties about 9,11-Didehydroestriol are: (1)ACD/LogP: 3.00 ; (2)#H bond acceptors: 3; (3)#H bond donors: 3; (4)#Freely Rotating Bonds: 3; (5)Polar Surface Area: 60.69Å2; (6)Index of Refraction: 1.66; (7)Molar Refractivity: 80.385 cm3; (8)Molar Volume: 217.861 cm3; (9)Polarizability: 31.867x10-24cm3; (10)Surface Tension: 63.687 dyne/cm; (11)Enthalpy of Vaporization: 79.91 kJ/mol; (12)Boiling Point: 491.918 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: Oc4cc2c(/C1=C/C[C@@]3([C@@H](O)[C@H](O)C[C@H]3[C@@H]1CC2)C)cc4
(2)InChI: InChI=1/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5-6,8,14-17,19-21H,2,4,7,9H2,1H3/t14-,15+,16-,17+,18+/m1/s1
(3)InChIKey: ZWHFPHWLYUMTGY-WKULXVSPBZ
(4)Std. InChI: InChI=1S/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5-6,8,14-17,19-21H,2,4,7,9H2,1H3/t14-,15+,16-,17+,18+/m1/s1
(5)Std. InChIKey: ZWHFPHWLYUMTGY-WKULXVSPSA-N