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2208-12-0

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Basic Information
CAS No.: 2208-12-0
Name: 6-DEHYDROESTRONE
Article Data: 19
Molecular Structure:
Molecular Structure of 2208-12-0 (6-DEHYDROESTRONE)
Formula: C18H20O2
Molecular Weight: 268.356
Synonyms: 3-Hydroxyestra-1,3,5(10),6-tetraen-17-one;6,7-Dehydroestrone;6,7-Didehydroestrone;6-Dehydroestrone;Dehydro-estrone;NSC 48999;D6,7-Estrone;D6-Estrone;
Density: 1.19 g/cm3
Boiling Point: 454.7 °C at 760 mmHg
Flash Point: 193.6 °C
Appearance: white powder
Hazard Symbols: HarmfulXn
Risk Codes: 40
Safety: 22-36
PSA: 37.30000
LogP: 3.89800
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Specification

The CAS registry number of Estra-1,3,5(10),6-tetraen-17-one,3-hydroxy- is 2208-12-0. This chemical is also named as 3-Hydroxyestra-1,3,5(10),6-tetraen-17-one. In addition, its molecular formula is C18H20O2 and molecular weight is 268.35. Its IUPAC name is called (8R,9S,13S,14S)-3-hydroxy-13-methyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-one.

Physical properties about Estra-1,3,5(10),6-tetraen-17-one,3-hydroxy- are: (1)ACD/LogP: 3.72; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.72; (4)ACD/LogD (pH 7.4): 3.71; (5)ACD/BCF (pH 5.5): 392.9; (6)ACD/BCF (pH 7.4): 391.8; (7)ACD/KOC (pH 5.5): 2503.72; (8)ACD/KOC (pH 7.4): 2496.69; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.605; (13)Molar Refractivity: 77.65 cm3; (14)Molar Volume: 225.4 cm3; (15)Surface Tension: 47.6 dyne/cm; (16)Density: 1.19 g/cm3; (17)Flash Point: 193.6 °C; (18)Enthalpy of Vaporization: 74.18 kJ/mol; (19)Boiling Point: 454.7 °C at 760 mmHg.

When you are using this chemical, please be cautious about it as the following:
This chemical may cause damage to health. It limits evidence of a carcinogenic effect. Do not breathe dust. Whenever you will contact it, please wear suitable protective clothing.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C1CC[C@@H]4[C@@]1(CC[C@@H]3c2ccc(O)cc2\C=C/[C@H]34)C
(2)InChI: InChI=1/C18H20O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2-5,10,14-16,19H,6-9H2,1H3/t14-,15-,16+,18+/m1/s1
(3)InChIKey: WTRRIQCGCGCMQA-CBZIJGRNBW