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68307-81-3

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Basic Information
CAS No.: 68307-81-3
Name: Trioxifene
Molecular Structure:
Molecular Structure of 68307-81-3 (Trioxifene)
Formula: C30H31NO3•CH4O3S
Molecular Weight: 549.73
Synonyms: Trioxifene mesylate;
Density: g/cm3
Boiling Point: 633.5°Cat760mmHg
Flash Point: 336.9°C
Safety: Experimental reproductive effects. Human mutation data reported. When heated to decomposition it emits toxic fumes of SOx and NOx. See also KETONES.
PSA: 101.52000
LogP: 6.43240
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Chemistry

Empirical Formula of Trioxifene mesylate (CAS NO.68307-81-3): C31H35NO6S
Molecular Weight: 549.6777 g/mol
Flash Point: 336.9 °C
Enthalpy of Vaporization: 93.65 kJ/mol
Boiling Point: 633.5 °C at 760 mmHg
Vapour Pressure: 5.91E-16 mmHg at 25 °C
Structure of Trioxifene mesylate (CAS NO.68307-81-3):
                         
IUPAC Name: Methanesulfonic acid ; [2-(4-Methoxyphenyl)-3,4-dihydronaphthalen-1-yl]-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
Canonical SMILES: COC1=CC=C(C=C1)C2=C(C3=CC=CC=C3CC2)C(=O)C4=CC=C(C=C4)OCCN5CCCC5.CS(=O)(=O)O
InChI: InChI=1S/C30H31NO3.CH4O3S/c1-33-25-13-8-23(9-14-25)28-17-12-22-6-2-3-7-27(22)29(28)30(32)24-10-15-26(16-11-24)34-21-20-31-18-4-5-19-31;1-5(2,3)4/h2-3,6-11,13-16H,4-5,12,17-21H2,1H3;1H3,(H,2,3,4)
InChIKey: RAHJASYQAFJPFD-UHFFFAOYSA-N

Toxicity Data With Reference

1.    

dni-hmn:mmr 100 mmol/L

     CNREA8    Cancer Research. 45 (1985),1611.

Safety Profile

Experimental reproductive effects. Human mutation data reported. When heated to decomposition Trioxifene mesylate (CAS NO.68307-81-3) emits toxic fumes of SOx and NOx. See also KETONES.

Specification

 Trioxifene mesylate , its cas register number is 68307-81-3. It also can be called Ketone, 3,4-dihydro-2-(p-methoxyphenyl)-1-naphthyl-p-(2-(1-pyrrolidinyl)ethoxy)phenyl, methanesulfonate ; 3,4-Dihydro-2-(p-methoxyphenyl)-1-naphthyl p-(2-(1-
pyrrolidinyl)ethoxy)phenyl ketone methanesulfonate ; and Methanone, (3,4-dihydro-2-(4-methoxyphenyl)-1-naphthalenyl)(4-(2-(1-pyrrolidinyl)ethoxy)phenyl)-, methanesulfonate .