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126-98-7 molecular structure
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2-methylprop-2-enenitrile

ChemBase ID: 107848
Molecular Formular: C4H5N
Molecular Mass: 67.0892
Monoisotopic Mass: 67.04219917
SMILES and InChIs

SMILES:
CC(=C)C#N
Canonical SMILES:
CC(=C)C#N
InChI:
InChI=1S/C4H5N/c1-4(2)3-5/h1H2,2H3
InChIKey:
GYCMBHHDWRMZGG-UHFFFAOYSA-N

Cite this record

CBID:107848 http://www.chembase.cn/molecule-107848.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methylprop-2-enenitrile
IUPAC Traditional name
methacrylonitrile
Synonyms
2-Methyl-2-propenenitrile
1-Methylethenyl Cyanide
2-Methylacrylonitrile
2-Methylpropenenitrile
Isobutenenitrile
Isopropenylnitrile
Methacrylnitrile
NSC 24145
α-Methacrylonitrile
α-Methylacrylonitrile
METHACRYLONITRILE
Methylacrylonitrile
2-Cyanopropene
2-Cyano-1-propene
Isopropenecyanide
Isopropenylcyanid
Isopropene cyanide
Methacrylonitrile
甲基丙烯腈
CAS Number
126-98-7
EC Number
204-817-5
MDL Number
MFCD00001872
Beilstein Number
773708
PubChem SID
162094884
24867938
24851691
PubChem CID
31368
Chemspider ID
29101
Wikipedia Title
Methacrylonitrile

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.1531134  LogD (pH = 7.4) 1.1531134 
Log P 1.1531134  Molar Refractivity 20.6278 cm3
Polarizability 7.6987753 Å3 Polar Surface Area 23.79 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
2.57 g/100 mL (20 °C) in water expand Show data source
Apperance
Clear colorless to very slightly yellow liquid expand Show data source
Melting Point
-35.8 °C(lit.) expand Show data source
-35.8°C expand Show data source
Boiling Point
90 - 92°C expand Show data source
90°C expand Show data source
90-92 °C(lit.) expand Show data source
Flash Point
12 °C expand Show data source
13°C (55.4°F) expand Show data source
53.6 °F expand Show data source
Density
0.8 g/mL expand Show data source
0.8 g/mL at 25 °C(lit.) expand Show data source
0.80 g/ml expand Show data source
Refractive Index
n20/D 1.400(lit.) expand Show data source
Vapor Pressure
64 mmHg ( 20 °C) expand Show data source
RTECS
UD1400000 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Toxic Toxic (T) expand Show data source
UN Number
3079 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
1 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
1 expand Show data source
Risk Statements
11-23/24/25-43 expand Show data source
R:11-23/24/25-43-51/53 expand Show data source
Safety Statements
9-16-18-29-45 expand Show data source
S:9-16-18-29-45-61 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225-H301-H311-H317-H331 expand Show data source
GHS Precautionary statements
P210-P261-P280-P301 + P310-P311 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 3079 3/PG 1 expand Show data source
Purity
99% expand Show data source
Grade
analytical standard expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Packaging
ampule of 1000 mg expand Show data source
Contains
50 ppm monomethyl ether hydroquinone as inhibitor expand Show data source
Linear Formula
CH2=C(CH3)CN expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich TRC TRC
MP Biomedicals - 05205198 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 195413 external link
Packaging
100, 500 mL in glass bottle
Toronto Research Chemicals - M226015 external link
This study reports the toxicity and metabolism of Methacrylonitrile (MeAN) in normal male Sprague-Dawley rats and those pre-treated with caffeine, alcohol or both. These results suggest that caffeine inhibited and alcohol enhanced toxicity and metabolism

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Ahmed, A., et al.: Toxicol Lett., 12, 157 (1982)
  • • El Hadri, L., et al.: Toxicol. Appl. Pharmacol., 205, 116 (1982)
  • • Farooqui, M., et al.: J. Biochem. Toxicol., 5, 109 (1982)
  • • Farooqui, M., et al.: Drug Metab. Dispos., 2, 156 (1982)
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PATENTS

PATENTS

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INTERNET

INTERNET

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