Thiocyanic acid, octylester

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Names

[ CAS No. ]:
19942-78-0

[ Name ]:
Thiocyanic acid, octylester

[Synonym ]:
1-thiocyanatooctane
EINECS 243-436-9
octylthiocyanate
THIOCYANIC ACID,OCTYL ESTER
octylsulfanyl cyanate
n-Octyl thiocyanate
Octyl rhodanate

Chemical & Physical Properties

[ Density]:
0.8625

[ Boiling Point ]:
170ºC

[ Melting Point ]:
21ºC

[ Molecular Formula ]:
C₉H₁₇NS

[ Molecular Weight ]:
171.30300

[ Flash Point ]:
184ºC

[ Exact Mass ]:
171.10800

[ PSA ]:
49.09000

[ LogP ]:
3.56118

[ Vapour Pressure ]:
0.0222mmHg at 25°C

[ Index of Refraction ]:
1.472

Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :: XL1650000

CHEMICAL NAME :: Thiocyanic acid, octyl ester

CAS REGISTRY NUMBER :: 19942-78-0

BEILSTEIN REFERENCE NO. :: 1755531

LAST UPDATED :: 199612

DATA ITEMS CITED :: 7

MOLECULAR FORMULA :: C9-H17-N-S

MOLECULAR WEIGHT :: 171.33

WISWESSER LINE NOTATION :: NCS8

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :: LDLo - Lowest published lethal dose

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: 1368 mg/kg

TOXIC EFFECTS :: Behavioral - somnolence (general depressed activity)

REFERENCE :: JIHTAB Journal of Industrial Hygiene and Toxicology. (Cambridge, MA) V.18-31, 1936-49. For publisher information, see AEHLAU. Volume(issue)/page/year: 18,310,1936

TYPE OF TEST :: LDLo - Lowest published lethal dose

ROUTE OF EXPOSURE :: Administration onto the skin

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: 2280 mg/kg

TOXIC EFFECTS :: Brain and Coverings - changes in circulation (hemorrhage, thrombosis, etc.) Behavioral - somnolence (general depressed activity) Lungs, Thorax, or Respiration - cyanosis

REFERENCE :: JIHTAB Journal of Industrial Hygiene and Toxicology. (Cambridge, MA) V.18-31, 1936-49. For publisher information, see AEHLAU. Volume(issue)/page/year: 18,310,1936

TYPE OF TEST :: LDLo - Lowest published lethal dose

ROUTE OF EXPOSURE :: Subcutaneous

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: 5016 mg/kg

TOXIC EFFECTS :: Behavioral - somnolence (general depressed activity) Behavioral - convulsions or effect on seizure threshold Lungs, Thorax, or Respiration - cyanosis

REFERENCE :: JIHTAB Journal of Industrial Hygiene and Toxicology. (Cambridge, MA) V.18-31, 1936-49. For publisher information, see AEHLAU. Volume(issue)/page/year: 18,310,1936

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Intraperitoneal

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 133 mg/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

REFERENCE :: PCBPBS Pesticide Biochemistry and Physiology. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1971- Volume(issue)/page/year: 2,95,1972

TYPE OF TEST :: LDLo - Lowest published lethal dose

ROUTE OF EXPOSURE :: Subcutaneous

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 730 mg/kg

TOXIC EFFECTS :: Behavioral - somnolence (general depressed activity) Behavioral - convulsions or effect on seizure threshold Lungs, Thorax, or Respiration - cyanosis

REFERENCE :: JIHTAB Journal of Industrial Hygiene and Toxicology. (Cambridge, MA) V.18-31, 1936-49. For publisher information, see AEHLAU. Volume(issue)/page/year: 18,310,1936

TYPE OF TEST :: LDLo - Lowest published lethal dose

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Mammal - cat

DOSE/DURATION :: 264 mg/kg

TOXIC EFFECTS :: Behavioral - somnolence (general depressed activity) Behavioral - convulsions or effect on seizure threshold Gastrointestinal - changes in structure or function of salivary glands

REFERENCE :: JIHTAB Journal of Industrial Hygiene and Toxicology. (Cambridge, MA) V.18-31, 1936-49. For publisher information, see AEHLAU. Volume(issue)/page/year: 18,310,1936 ** OTHER MULTIPLE DOSE TOXICITY DATA **

TYPE OF TEST :: TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: 5472 mg/kg/2W-I

TOXIC EFFECTS :: Brain and Coverings - other degenerative changes Gastrointestinal - ulceration or bleeding from stomach

REFERENCE :: JIHTAB Journal of Industrial Hygiene and Toxicology. (Cambridge, MA) V.18-31, 1936-49. For publisher information, see AEHLAU. Volume(issue)/page/year: 18,310,1936

Synthetic Route

Click to get detail synthetic route

Precursor & DownStream

Precursor

1-Bromooctane
1-Octanol
(Trimethylsilyl)octyl ether
1-Mercaptooctane
1-Chlorooctane
tert-butyl-dimethyl-octoxysilane
N,N,N-Tributyl-1-butanaminium thiocyanate
Potassium thiocyanate
Sodium thiocyanate

DownStream

Octane-1-sulfonyl chloride
Trimethylsilyl cyanide
1-octyll trifluoromethyl sulfide
1-Mercaptooctane
Disulfide, dioctyl

Related Compounds

Thiocyanic acid,3,7-dimethyl-2,6-octadien-1-yl ester
Thiocyanic acid,4-(dimethylamino)phenyl ester
Thiocyanic acid, 3-chloro-2-propenyl ester
Thiocyanic acid,2-oxo-2-(phenylamino)ethyl ester
thiocyanic acid; triphenyltellanium
Thiocyanic acid, 1-methyl-2-oxopropyl ester (9CI)
4-((Cyclohexylamino)methyl)benzoic acid hydrochloride
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2-Methoxy-6-(pyrazol-1-yl)-benzonitrile
6-Chloro-N-[2-(4-pyridin-2-yl-1,3-thiazol-2-yl)ethyl]pyridine-2-carboxamide
1H-3-Benzazepin-7-ol, 8-chloro-2,3,4,5-tetrahydro-5-(3-iodophenyl)-3-methyl-, (S)-
(4-Methyl-tetrahydro-furan-2-yl)-methanol
[3-(4-Methylphenyl)thiomorpholin-4-yl]-(1-prop-2-ynylpiperidin-4-yl)methanone
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2-Azaspiro[4.5]decan-2-yl-(1-prop-2-ynylpiperidin-4-yl)methanone
4,5,6,7-Tetrahydrobenzo[d]isoxazole-3-carbaldehyde