2-(oxetan-3-ylidene)acetonitrile

• ChemBase ID: 143610
• Molecular Formular: C5H5NO
• Molecular Mass: 95.0993
• Monoisotopic Mass: 95.03711379
• SMILES: C1C(=CC#N)CO1
• Canonical SMILES: N#CC=C1COC1
• InChI: InChI=1S/C5H5NO/c6-2-1-5-3-7-4-5/h1H,3-4H2
• InChIKey: DSKHBLMKLTZNRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(oxetan-3-ylidene)acetonitrile
• IUPAC Traditional name: 2-(oxetan-3-ylidene)acetonitrile
• Synonyms: 2-(3-Oxetanylidene)acetonitrile

Database IDs

• CAS Number: 1123787-67-6
• MDL Number: MFCD14586415
• PubChem SID: 162237828
• PubChem CID: 53346574

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.012279648
• LogD (pH = 7.4): -0.012279648
• Log P: -0.012279648
• Molar Refractivity: 26.2655 cm^3
• Polarizability: 9.518757 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61-65 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C5H5NO

DETAILS

Sigma Aldrich - 731579

Packaging
250 mg in glass bottle