Heptanedinitrile,4-acetyl-4-(2-cyanoethyl)-

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Names

[ CAS No. ]:
126-50-1

[ Name ]:
Heptanedinitrile,4-acetyl-4-(2-cyanoethyl)-

[Synonym ]:
1,1,1-Tris-cyanoethylacetone
USAF B-122
EINECS 204-787-3

Chemical & Physical Properties

[ Density]:
1.065g/cm3

[ Boiling Point ]:
500.7ºC at 760mmHg

[ Molecular Formula ]:
C12H15N3O

[ Molecular Weight ]:
217.26700

[ Flash Point ]:
256.6ºC

[ Exact Mass ]:
217.12200

[ PSA ]:
88.44000

[ LogP ]:
2.47314

[ Vapour Pressure ]:
3.7E-10mmHg at 25°C

[ Index of Refraction ]:
1.474

Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :
MI9050000
CHEMICAL NAME :
1,7-Heptanedinitrile, 4-acetyl-4-(2-cyanoethyl)-
CAS REGISTRY NUMBER :
126-50-1
BEILSTEIN REFERENCE NO. :
1782506
LAST UPDATED :
199612
DATA ITEMS CITED :
2
MOLECULAR FORMULA :
C12-H15-N3-O
MOLECULAR WEIGHT :
217.30
WISWESSER LINE NOTATION :
NC2XV1&2CN&2CN

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD - Lethal dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
>500 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
NCNSA6 National Academy of Sciences, National Research Council, Chemical-Biological Coordination Center, Review. (Washington, DC) Volume(issue)/page/year: 5,29,1953
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
500 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
NTIS** National Technical Information Service. (Springfield, VA 22161) Formerly U.S. Clearinghouse for Scientific & Technical Information. Volume(issue)/page/year: AD277-689

Safety Information

[ HS Code ]:
2926909090

Synthetic Route

Click to get detail synthetic route

Precursor & DownStream

Precursor

  • Acrylonitrile
  • Acetone
  • tert-Butanol
  • Benzyltrimethylammonium hydroxide

DownStream

  • 4a(2H)-Quinolinepropanoicacid, 1,3,4,5,6,7-hexahydro-2,7-dioxo-
  • 4-acetyl-4-(2-carboxyethyl)heptanedioic acid

Customs

[ HS Code ]: 2926909090

[ Summary ]:
HS:2926909090 other nitrile-function compounds VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:30.0%

Related Compounds

  • 4-acetyl-4-[2]pyridyl-heptanedinitrile
  • Heptanedinitrile, 4-benzoyl-4- (2-cyanoethyl)-
  • Heptanedinitrile,4-(4-chlorobenzoyl)-4-(2-cyanoethyl)-
  • Heptanedinitrile,4-acetyl-4-(1-methylethenyl)-
  • 4-Acetyl-4-methylheptanedinitrile
  • N-[[3-[4-[4-(2-Cyanoethyl)-1-piperazinyl]-3-fluorophenyl]-2-oxo-5-oxazolidinyl]methyl]acetamide
  • 2-(4-fluorophenyl)-N-(1-{thieno[3,2-d]pyrimidin-4-yl}azetidin-3-yl)acetamide
  • 3-(4-Methylphenyl)-6-(4-{[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl}piperazin-1-yl)pyridazine
  • N4-cyclopropyl-N4-[1-(3,5-difluorobenzenesulfonyl)piperidin-4-yl]-N6,N6-dimethylpyrimidine-4,6-diamine
  • 3-(4-methylphenyl)-6-[4-({5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-yl}methyl)piperazin-1-yl]pyridazine
  • 3-{4-[(2,4-Dimethyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl}-6-(3-fluorophenyl)pyridazine
  • 2-Methyl-1-[1-[(5-methylthiophen-2-yl)methyl]azetidin-3-yl]benzimidazole
  • N-cyclopropyl-6-methoxy-N-[1-(4-methylbenzenesulfonyl)piperidin-4-yl]pyrimidin-4-amine
  • 3-(4-Fluorophenyl)-6-(4-{[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl}piperazin-1-yl)pyridazine
  • 3-(3-Fluorophenyl)-6-(4-{[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl}piperazin-1-yl)pyridazine
  • N4-[1-(2-chlorobenzenesulfonyl)piperidin-4-yl]-N4-cyclopropyl-N6,N6-dimethylpyrimidine-4,6-diamine
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