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53866-33-4

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Basic Information
CAS No.: 53866-33-4
Name: 1,3,5[10]-ESTRATRIENE-2,4-D2-3,17BETA-DIOL
Article Data: 3
Molecular Structure:
Molecular Structure of 53866-33-4 (1,3,5[10]-ESTRATRIENE-2,4-D2-3,17BETA-DIOL)
Formula: C18H22 D2 O2
Molecular Weight: 274.42
Synonyms: 2,4-Dideuterioestradiol
Density: 1.179 g/cm3
Boiling Point: 445.9 °C at 760 mmHg
Flash Point: 209.6 °C
Hazard Symbols: ToxicT
Risk Codes: 45-46-61-20/21/22
Safety: Questionable carcinogen with experimental carcinogenic data. When heated to decomposition it emits acrid smoke and irritating fumes.
PSA: 40.46000
LogP: 3.60920
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Chemistry

Empirical Formula of 2,4-Dideuterioestradiol (CAS NO.53866-33-4): C18H22D2O2
Molecular Weight: 274.3943 g/mol
Index of Refraction: 1.599
Density: 1.179 g/cm3
Flash Point: 209.6 °C
Enthalpy of Vaporization: 74.19 kJ/mol
Boiling Point: 445.9 °C at 760 mmHg
Vapour Pressure: 9.82E-09 mmHg at 25 °C
Structure of 2,4-Dideuterioestradiol (CAS NO.53866-33-4):
                        
IUPAC Name: (17S)-2,4-Dideuterio-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
Canonical SMILES: CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O
Isomeric SMILES: [2H]C1=CC2=C(CCC3C2CCC4(C3CC[C@@H]4O)C)C(=C1O)[2H]
InChI: InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14?,15?,16?,17-,18?/m0/s1/i3D,10D
InChIKey: VOXZDWNPVJITMN-CKJOQQCQSA-N

Safety Profile

Questionable carcinogen with experimental carcinogenic data. When heated to decomposition 2,4-Dideuterioestradiol (CAS NO.53866-33-4) emits acrid smoke and irritating fumes.
Hazard Codes: ToxicT
Risk Statements: 45-46-61-20/21/22 
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed. 
R45:May cause cancer. 
R46:May cause heritable genetic damage. 
R61:May cause harm to the unborn child.
Safety Statements: 53-22-36/37/39-45 
S22:Do not breathe dust. 
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection. 
S45:In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.) 
S53:Avoid exposure - obtain special instructions before use.

Specification

 2,4-Dideuterioestradiol , its cas register number is 53866-33-4. It also can be called Estradiol ; and Estra-1,3,5(10)-triene-2,4-D2-3,17-diol, (17-beta)- .