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40666-16-8

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Basic Information
CAS No.: 40666-16-8
Name: Fluprostenol
Article Data: 2
Molecular Structure:
Molecular Structure of 40666-16-8 (Fluprostenol)
Formula: C23H29 F3 O6
Molecular Weight: 458.475
Synonyms: 5-Heptenoicacid, 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]-1-butenyl]cyclopentyl]-,(5Z)-rel- (9CI); 5-Heptenoic acid,7-[3,5-dihydroxy-2-[3-hydroxy-4-[3-(trifluoromethyl)phenoxy]-1-butenyl]cyclopentyl]-,[1a(Z),2b(1E,3R*),3a,5a]-(?à)-; (?à)-Fluprostenol; 5-Heptenoic acid,7-[3,5-dihydroxy-2-[3-hydroxy-4-[3-(trifluoromethyl)phenoxy]-1-butenyl]cyclopentyl]-,[1a(Z),2b(1E,3R*),3a,5a]-; Fluoprostenol; Fluprostenol
EINECS: 255-029-3
Density: 1.335
Boiling Point: 608 °C at 760 mmHg
Flash Point: 321.5 °C
Appearance: colorless oilly liquid
Hazard Symbols:
Risk Codes: R11   
Safety: 7-16
Transport Information: UN 1170
PSA: 107.22000
LogP: 3.56040
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Chemistry

Molecule structure of Fluprostenol (CAS NO.40666-16-8):

IUPAC Name: 7-[3,5-Dihydroxy-2-[3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoic acid 
Molecular Weight: 458.46797 [g/mol]
Molecular Formula: C23H29F3O6 
Index of Refraction: 1.575
Molar Refractivity: 113.45 cm3
Molar Volume: 343.2 cm3
Surface Tension: 47.6 dyne/cm
Density: 1.335 g/cm3
Flash Point: 321.5 °C
Enthalpy of Vaporization: 94.99 kJ/mol
Boiling Point: 608 °C at 760 mmHg
Vapour Pressure: 1.24E-15 mmHg at 25 °C 
Storage Temp.: −20 °C
XLogP3: 2.9
H-Bond Donor: 4
H-Bond Acceptor: 9
Rotatable Bond Count: 11
Exact Mass: 458.191623
MonoIsotopic Mass: 458.191623
Topological Polar Surface Area: 107
Heavy Atom Count: 32
Canonical SMILES: C1C(C(C(C1O)C=CC(COC2=CC=CC(=C2)C(F)(F)F)O)CC=CCCCC(=O)O)O
InChI: InChI=1S/C23H29F3O6/c24-23(25,26)15-6-5-7-17(12-15)32-14-16(27)10-11-19-18(20(28)13-21(19)29)8-3-1-2-4-9-22(30)31/h1,3,5-7,10-12,16,18-21,27-29H,2,4,8-9,13-14H2,(H,30,31)
InChIKey: WWSWYXNVCBLWNZ-UHFFFAOYSA-N
EINECS: 255-029-3 
Classification Code of Fluprostenol (CAS NO.40666-16-8): Contraceptive Agents; Contraceptive Agents, Female; Luteolytic agents; Reproductive Control Agents

Safety Profile

Hazard Codes: FlammableF
Risk Statements: 11 
R11:Highly flammable.
Safety Statements: 7-16 
S7:Keep container tightly closed. 
S16:Keep away from sources of ignition.
RIDADR: UN 1170 3/PG 2
WGK Germany: 1

Specification

 Fluprostenol (CAS NO.40666-16-8) is also named as Fluprostenolum ; Fluprostenolum [INN-Latin] ; ICI 81,008 ; UNII-358S7VUE5N ; (5Z)-7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-{(1E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-en-1-yl}cyclopentyl]hept-5-enoic acid ; 5-Heptenoic acid, 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]-1-buten-1-yl]cyclopentyl]-, (5Z)- ; Equimate .