Pivaloylacetonitrile
Names
[ CAS No. ]:
59997-51-2
[ Name ]:
Pivaloylacetonitrile
[Synonym ]:
EINECS 262-017-1
4,4-Dimethyl-3-oxo-pentanenitrile
MFCD00010208
Pentanenitrile, 4,4-dimethyl-3-oxo-
4,4-Dimethyl-3-oxopentanenitrile
Pivaloylacetonitrile
trimethylacetylacetonitrile
Chemical & Physical Properties
[ Density]:
0.9±0.1 g/cm3
[ Boiling Point ]:
236.0±0.0 °C at 760 mmHg
[ Melting Point ]:
66-69 °C(lit.)
[ Molecular Formula ]:
C7H11NO
[ Molecular Weight ]:
125.168
[ Flash Point ]:
59.5±19.8 °C
[ Exact Mass ]:
125.084061
[ PSA ]:
40.86000
[ LogP ]:
0.55
[ Vapour Pressure ]:
0.0±0.4 mmHg at 25°C
[ Index of Refraction ]:
1.424
MSDS
Toxicological Information
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- SA2991000
- CHEMICAL NAME :
- Pentanenitrile, 4,4-dimethyl-3-oxo-
- CAS REGISTRY NUMBER :
- 59997-51-2
- LAST UPDATED :
- 199712
- DATA ITEMS CITED :
- 5
- MOLECULAR FORMULA :
- C7-H11-N-O
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 :
- 283 mg/kg
- TOXIC EFFECTS :
- Behavioral - somnolence (general depressed activity) Behavioral - tremor Behavioral - convulsions or effect on seizure threshold
- REFERENCE :
- NTIS** National Technical Information Service. (Springfield, VA 22161) Formerly U.S. Clearinghouse for Scientific & Technical Information. Volume(issue)/page/year: OTS0555393
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Administration onto the skin
- SPECIES OBSERVED :
- Rodent - guinea pig
- DOSE/DURATION :
- >1 gm/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: OTS0555393 ** OTHER MULTIPLE DOSE TOXICITY DATA **
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 6799 mg/kg/13D-C
- TOXIC EFFECTS :
- Blood - pigmented or nucleated red blood cells Blood - changes in erythrocyte (RBC) count Nutritional and Gross Metabolic - weight loss or decreased weight gain
- REFERENCE :
- NTIS** National Technical Information Service. (Springfield, VA 22161) Formerly U.S. Clearinghouse for Scientific & Technical Information. Volume(issue)/page/year: OTS0555393
Safety Information
[ Symbol ]:
GHS06
[ Signal Word ]:
Danger
[ Hazard Statements ]:
H301
[ Precautionary Statements ]:
P301 + P310
[ Personal Protective Equipment ]:
Eyeshields;Faceshields;Gloves;type P2 (EN 143) respirator cartridges
[ Hazard Codes ]:
T:Toxic;
[ Risk Phrases ]:
R25
[ Safety Phrases ]:
S36/37/39-S45
[ RIDADR ]:
UN 3439 6.1/PG 3
[ WGK Germany ]:
3
[ RTECS ]:
SA2991000
[ Packaging Group ]:
III
[ HS Code ]:
2926909090
Synthetic Route
Precursor & DownStream
Precursor
DownStream
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%
Articles
J. Med. Chem. 45(14) , 2994-3008, (2002)
We report on a series of N-pyrazole, N'-aryl ureas and their mode of binding to p38 mitogen activated protein kinase. Importantly, a key binding domain that is distinct from the adenosine 5'-triphosha...
Borrowing hydrogen: iridium-catalysed reactions for the formation of C-C bonds from alcohols.Org. Biomol. Chem. 4(1) , 116-25, (2006)
Alcohols have been employed as substrates for C-C bond-forming reactions which involve initial activation by the temporary removal of hydrogen to form an aldehyde. The intermediate aldehyde is convert...