N-OCTYL THIOCYANATE

The CAS register number of Thiocyanic acid, octylester is 19942-78-0. It also can be called as 1-Octyl thiocyanate and the IUPAC name about this chemical is octyl thiocyanate. The molecular formula about this chemical is C₉H₁₇NS and the molecular weight is 171.3.

Physical properties about Thiocyanic acid, octylester are: (1)ACD/LogP: 4.16; (2)ACD/LogD (pH 5.5): 4.16; (3)ACD/LogD (pH 7.4): 4.16; (4)ACD/BCF (pH 5.5): 847.43; (5)ACD/BCF (pH 7.4): 847.43; (6)ACD/KOC (pH 5.5): 4340.49; (7)ACD/KOC (pH 7.4): 4340.49; (8)#H bond acceptors: 1; (9)#Freely Rotating Bonds: 7; (10)Polar Surface Area: 49.09 Å²; (11)Index of Refraction: 1.472; (12)Molar Refractivity: 51.65 cm³; (13)Molar Volume: 184.4 cm³; (14)Polarizability: 20.47x10^-24cm³; (15)Surface Tension: 35.1 dyne/cm; (16)Density: 0.928 g/cm³; (17)Flash Point: 105 °C; (18)Enthalpy of Vaporization: 48.73 kJ/mol; (19)Boiling Point: 250 °C at 760 mmHg; (20)Vapour Pressure: 0.0222 mmHg at 25 °C.

Preparation: this chemical can be prepared by 1-bromo-octane and thiocyanic acid; potassium salt. This reaction will need reagent of ethanol.

Uses of Thiocyanic acid, octylester: it can be used to produce dioctyldisulfane. This reaction will need reagent of SmI₂ and solvent of tetrahydrofuran. The reaction time is 15 mins with ambient temperature. The yield is about 70%.

You can still convert the following datas into molecular structure:
(1)SMILES: N#CSCCCCCCCC
(2)InChI: InChI=1/C9H17NS/c1-2-3-4-5-6-7-8-11-9-10/h2-8H2,1H3
(3)InChIKey: FGVYCHQRRXDRAR-UHFFFAOYAY
(4)Std. InChI: InChI=1S/C9H17NS/c1-2-3-4-5-6-7-8-11-9-10/h2-8H2,1H3
(5)Std. InChIKey: FGVYCHQRRXDRAR-UHFFFAOYSA-N

The toxicity data are as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
cat	LDLo	oral	264mg/kg (264mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF SALIVARY GLANDS	Journal of Industrial Hygiene and Toxicology. Vol. 18, Pg. 310, 1936.
mouse	LD50	intraperitoneal	133mg/kg (133mg/kg)		Pesticide Biochemistry and Physiology. Vol. 2, Pg. 95, 1972.
mouse	LDLo	subcutaneous	730mg/kg (730mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: CYANOSIS	Journal of Industrial Hygiene and Toxicology. Vol. 18, Pg. 310, 1936.
rat	LDLo	oral	1368mg/kg (1368mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)	Journal of Industrial Hygiene and Toxicology. Vol. 18, Pg. 310, 1936.
rat	LDLo	skin	2280mg/kg (2280mg/kg)	BRAIN AND COVERINGS: "CHANGES IN CIRCULATION (HEMORRHAGE, THROMBOSIS, ETC.)" BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) LUNGS, THORAX, OR RESPIRATION: CYANOSIS	Journal of Industrial Hygiene and Toxicology. Vol. 18, Pg. 310, 1936.
rat	LDLo	subcutaneous	5016mg/kg (5016mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: CYANOSIS	Journal of Industrial Hygiene and Toxicology. Vol. 18, Pg. 310, 1936.