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| CAS No.: | 19942-78-0 |
|---|---|
| Name: | N-OCTYL THIOCYANATE |
| Article Data: | 66 |
| Molecular Structure: | |
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| Formula: | C9H17NS |
| Molecular Weight: | 171.307 |
| Synonyms: | Octane,1-thiocyanato- (5CI);1-Octyl thiocyanate;1-Thiocyanatooctane;NSC 100743;Octyl thiocyanate;n-Octyl thiocyanate; |
| EINECS: | 243-436-9 |
| Density: | 0.928 g/cm3 |
| Melting Point: | 21 °C |
| Boiling Point: | 250 °C at 760 mmHg |
| Flash Point: | 105 °C |
| PSA: | 49.09000 |
| LogP: | 3.56118 |
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Specification
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.
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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%.
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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. |