2-methylprop-2-enenitrile

• ChemBase ID: 107848
• Molecular Formular: C4H5N
• Molecular Mass: 67.0892
• Monoisotopic Mass: 67.04219917
• 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• 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

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.1531134
• LogD (pH = 7.4): 1.1531134
• Log P: 1.1531134
• Molar Refractivity: 20.6278 cm^3
• Polarizability: 7.6987753 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 2.57 g/100 mL (20 °C) in water
• Apperance: Clear colorless to very slightly yellow liquid
• Melting Point: -35.8 °C(lit.); -35.8°C
• Boiling Point: 90 - 92°C; 90°C; 90-92 °C(lit.)
• Flash Point: 12 °C; 13°C (55.4°F); 53.6 °F
• Density: 0.8 g/mL; 0.8 g/mL at 25 °C(lit.); 0.80 g/ml
• Refractive Index: n20/D 1.400(lit.)
• Vapor Pressure: 64 mmHg ( 20 °C)

Safety Information

• RTECS: UD1400000
• European Hazard Symbols: Flammable (F); Toxic (T)
• UN Number: 3079
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 1
• Risk Statements: 11-23/24/25-43; R:11-23/24/25-43-51/53
• Safety Statements: 9-16-18-29-45; S:9-16-18-29-45-61
• GHS Pictograms: GHS02; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H301-H311-H317-H331
• GHS Precautionary statements: P210-P261-P280-P301 + P310-P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3079 3/PG 1

Product Information

• Purity: 99%
• Grade: analytical standard
• Packaging: ampule of 1000 mg
• Contains: 50 ppm monomethyl ether hydroquinone as inhibitor
• Linear Formula: CH2=C(CH3)CN

DETAILS

MP Biomedicals - 05205198

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 195413

Packaging
100, 500 mL in glass bottle

Toronto Research Chemicals - M226015

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

• 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)