4-Cyanocyclohexene

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Names

[ CAS No. ]:
100-45-8

[ Name ]:
4-Cyanocyclohexene

[Synonym ]:
4-CYANO-1-CYCLOHEXENE
1,2,3,6-Tetrahydrobenzonitrile
4-Cyanocyclohexene
Cyclohex-3-ene-1-carbonitrile
MFCD00013778
3-Cyclohexene-1-carbonitrile
3-Cyclohexenecarbonitrile

Chemical & Physical Properties

[ Density]:
0.9±0.1 g/cm3

[ Boiling Point ]:
200.9±29.0 °C at 760 mmHg

[ Molecular Formula ]:
C7H9N

[ Molecular Weight ]:
107.153

[ Flash Point ]:
65.8±17.1 °C

[ Exact Mass ]:
107.073502

[ PSA ]:
23.79000

[ LogP ]:
1.30

[ Vapour Pressure ]:
0.3±0.4 mmHg at 25°C

[ Index of Refraction ]:
1.481

MSDS

Click to get detail MSDS

Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :
GW2625000
CHEMICAL NAME :
3-Cyclohexene-1-carbonitrile
CAS REGISTRY NUMBER :
100-45-8
BEILSTEIN REFERENCE NO. :
0636074
LAST UPDATED :
199806
DATA ITEMS CITED :
3
MOLECULAR FORMULA :
C7-H9-N
MOLECULAR WEIGHT :
107.17
WISWESSER LINE NOTATION :
L6UTJ DCN

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
460 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
AMIHBC AMA Archives of Industrial Hygiene and Occupational Medicine. (Chicago, IL) V.2-10, 1950-54. For publisher information, see AEHLAU. Volume(issue)/page/year: 10,61,1954
TYPE OF TEST :
LCLo - Lowest published lethal concentration
ROUTE OF EXPOSURE :
Inhalation
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
124 ppm/4H
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
AMIHBC AMA Archives of Industrial Hygiene and Occupational Medicine. (Chicago, IL) V.2-10, 1950-54. For publisher information, see AEHLAU. Volume(issue)/page/year: 10,61,1954
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Administration onto the skin
SPECIES OBSERVED :
Rodent - rabbit
DOSE/DURATION :
9460 uL/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
AMIHBC AMA Archives of Industrial Hygiene and Occupational Medicine. (Chicago, IL) V.2-10, 1950-54. For publisher information, see AEHLAU. Volume(issue)/page/year: 10,61,1954

Safety Information

[ Hazard Codes ]:
Xi

[ Risk Phrases ]:
20/21/22-36/37/38

[ Safety Phrases ]:
S26-S36/37/39

[ RIDADR ]:
3276

[ RTECS ]:
GW2625000

[ HS Code ]:
2926909090

Synthetic Route

Click to get detail synthetic route

Precursor & DownStream

Precursor

  • 3-Cyclohexene-1-carboxaldehyde
  • 3-Cyclohexene-1-carboxaldehyde,oxime,(E)-(9CI)
  • butadiene
  • Acrylonitrile

DownStream

  • 3-Cyclohexenecarboxylic acid
  • 4-Oxo-cyclohexanecarbonitrile
  • 3-Oxocyclohexanecarbonitrile
  • 7-Oxabicyclo[4.1.0]heptane-3-carbonitrile
  • 1,2,4-Butanetricarboxylic acid
  • β-Cyanoadipinsaeure
  • Pimelic acid
  • 2-cyclohex-3-en-1-ylethanol
  • 4-Acetylcyclohexene

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-Cyanocyclohexene oxide
  • 4-chlorooxolan-3-ol,formic acid
  • (4-acetyl-3,5-diacetyloxyphenyl) acetate
  • 4-Amino-1,2-dithiolane-4-carboxylic acid
  • 4-[[5-[[[2-(3,4-dichlorophenoxy)acetyl]amino]methyl]pyridin-1-yl]methyl]benzenesulfonyl fluoride
  • 4-Pyrimidinecarboxylicacid, 2,6-diamino-5-(4-chlorophenyl)-, ethyl ester