3-methoxyprop-2-enenitrile

• ChemBase ID: 146240
• Molecular Formular: C4H5NO
• Molecular Mass: 83.0886
• Monoisotopic Mass: 83.03711379
• SMILES: CO/C=C/C#N
• Canonical SMILES: CO/C=C/C#N
• InChI: InChI=1S/C4H5NO/c1-6-4-2-3-5/h2,4H,1H3
• InChIKey: IPCRTSDORDQHRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxyprop-2-enenitrile
• IUPAC Traditional name: 3-methoxyprop-2-enenitrile
• Synonyms: 3-Methoxyacrylonitrile, mixture of isomers; 3-甲氧基丙烯腈，异构体混合物

Database IDs

• CAS Number: 60838-50-8
• MDL Number: MFCD00044798
• PubChem SID: 162240439; 24862305
• PubChem CID: 5324713

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.27997774
• LogD (pH = 7.4): 0.27997774
• Log P: 0.27997774
• Molar Refractivity: 22.9996 cm^3
• Polarizability: 8.402636 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 168.8 °F; 76 °C
• Density: 0.99 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.455(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 7/9-26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 96%
• Linear Formula: CH3OCH=CHCN

DETAILS

Sigma Aldrich - 362360

Packaging
100 mL in glass bottle