-
Name
(5Z)-7-{(2R)-2-[(1E,3R)-4-(4-fluorophenoxy)-3-hydroxybut-1-en-1-yl]-3,5-dihydroxycyclopentyl}hept-5-enoic acid
- EINECS
- CAS No. 40666-04-4
- Density 1.301g/cm3
- Solubility
- Melting Point
- Formula C22H29FO6
- Boiling Point 615.4°Cat760mmHg
- Molecular Weight 408.51
- Flash Point 326°C
- Transport Information
- Appearance
- Safety Deadly poison by an unspecified route. Experimental reproductive effects. When heated to decomposition it emits toxic fumes of F−.
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms
- PSA
- LogP
ICI 79,939 Chemical Properties
Molecule structure of ICI 79,939 (CAS NO.40666-04-4) :
IUPAC Name: (Z)-7-[(2R)-2-[(E,3R)-4-(4-fluorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
Molecular Weight: 408.460463 g/mol
Molecular Formula: C22H29FO6
Density: 1.301 g/cm3
Boiling Point: 615.4 °C at 760 mmHg
Flash Point: 326 °C
Index of Refraction: 1.607
Molar Refractivity: 108.46 cm3
Molar Volume: 313.9 cm3
Polarizability: 43×10-24 cm3
Surface Tension: 54.1 dyne/cm
Enthalpy of Vaporization: 95.99 kJ/mol
Vapour Pressure: 5.29E-16 mmHg at 25 °C
XLogP3: 2.2
H-Bond Donor: 4
H-Bond Acceptor: 7
Rotatable Bond Count: 11
Exact Mass: 408.194817
MonoIsotopic Mass: 408.194817
Topological Polar Surface Area: 107
Heavy Atom Count: 29
Complexity: 543
Defined Atom StereoCenter Count: 2
Undefined Atom StereoCenter Count: 3
Defined Bond StereoCenter Count: 2
Covalently-Bonded Unit Count: 1
Canonical SMILES: C1C(C(C(C1O)C=CC(COC2=CC=C(C=C2)F)O)CC=CCCCC(=O)O)O
Isomeric SMILES: C1C([C@@H](C(C1O)C/C=C\CCCC(=O)O)/C=C/[C@H](COC2=CC=C(C=C2)F)O)O
InChIKey of ICI 79,939 (CAS NO.40666-04-4) : CVJGVCBPOYDYKS-USKRPNENSA-N
ICI 79,939 Toxicity Data With Reference
| 1. | unr-rat LDLo:100 µg/kg | PRGLBA Prostaglandins. 10 (1975),5. |
ICI 79,939 Safety Profile
Deadly poison by an unspecified route. Experimental reproductive effects. When heated to decomposition it emits toxic fumes of F−.
ICI 79,939 Specification
ICI 79,939 (CAS NO.40666-04-4) is also called racemic-ICI 79,939 ; 5-Heptenoic acid, 7-(2-(4-(4-fluorophenoxy)-3-hydroxy-1-butenyl)-3,5-dihydroxycyclopentyl)-, (1-alpha-(Z),2-beta-(1E,3S*),3-alpha,5-alpha)- .
About|Contact|Cas|Product Name|Molecular|Country|Encyclopedia
Message|New Cas|MSDS|Service|Advertisement|CAS DataBase|Article Data|Manufacturers | Chemical Catalog
©2008 LookChem.com,License: ICP
NO.:Zhejiang16009103
complaints:service@lookchem.com Desktop View