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Basic Information
CAS No.: 661-18-7
Name: Thiocyanic acid 5-fluoropentyl ester
Molecular Structure:
Molecular Structure of 661-18-7 (Thiocyanic acid 5-fluoropentyl ester)
Formula: C6H10FNS
Molecular Weight: 147.23
Synonyms: 5-Fluor-pentylthiocyanat;Thiocyansaeure-(5-fluor-pentylester);5-FLUOROAMYL THIOCYANATE;1-Fluor-5-thiocyanato-pentan;
Density: 1.048g/cm3
Boiling Point: 228.3°Cat760mmHg
Flash Point: 91.9°C
Safety: Poison by intraperitoneal and subcutaneous routes. When heated to decomposition it emits very toxic F−, NOx, and SOx. See also THIOCYANATES and FLUORIDES.
PSA: 49.09000
LogP: 2.34048
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Chemistry

Molecule structure of 5-Fluoroamyl thiocyanate (CAS NO.661-18-7):

IUPAC Name: 5-Fluoropentyl thiocyanate 
Molecular Weight: 147.213703 g/mol
Molecular Formula: C6H10FNS 
Density: 1.048 g/cm3 
Boiling Point: 228.3 °C at 760 mmHg 
Flash Point: 91.9 °C
Index of Refraction: 1.452
Molar Refractivity: 37.92 cm3
Molar Volume: 140.3 cm3
Polarizability: 15.03×10-24 cm3
Surface Tension: 34.1 dyne/cm 
Enthalpy of Vaporization: 46.49 kJ/mol
Vapour Pressure: 0.0739 mmHg at 25 °C 
XLogP3: 2.2
H-Bond Acceptor: 2
Rotatable Bond Count: 5
Exact Mass: 147.051798
MonoIsotopic Mass: 147.051798
Topological Polar Surface Area: 23.8
Heavy Atom Count: 9
Complexity: 96.5
Canonical SMILES: C(CCF)CCSC#N
InChI: InChI=1S/C6H10FNS/c7-4-2-1-3-5-9-6-8/h1-5H2
InChIKey: QHACRDBQKDNTBY-UHFFFAOYSA-N
Classification Code of 5-Fluoroamyl thiocyanate (CAS NO.661-18-7): Drug / Therapeutic Agent

Toxicity Data With Reference

1.    

ipr-mus LD50:30 mg/kg

     JACSAT    Journal of the American Chemical Society. 78 (1956),3843.
2.    

scu-mus LD50:30 mg/kg CLDND*

Safety Profile

Poison by intraperitoneal and subcutaneous routes. When heated to decomposition it emits very toxic F−, NOx, and SOx. See also THIOCYANATES and FLUORIDES.

Specification

 5-Fluoroamyl thiocyanate (CAS NO.661-18-7) is also named as 4-03-00-00331 (Beilstein Handbook Reference) ; 5-Fluoropentyl thiocyanate ; BRN 1752636 ; Thiocyanic acid, 5-fluoropentyl ester .