2-propoxyacetonitrile

• ChemBase ID: 263480
• Molecular Formular: C5H9NO
• Molecular Mass: 99.13106
• Monoisotopic Mass: 99.06841391
• SMILES: N#CCOCCC
• Canonical SMILES: CCCOCC#N
• InChI: InChI=1S/C5H9NO/c1-2-4-7-5-3-6/h2,4-5H2,1H3
• InChIKey: PXWNGTUJADMZEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-propoxyacetonitrile
• IUPAC Traditional name: 2-propoxyacetonitrile
• Synonyms: 2-propoxyacetonitrile

Database IDs

• MDL Number: MFCD11619266
• PubChem SID: 164319390
• PubChem CID: 18980923

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 0.53981197
• LogD (pH = 7.4): 0.53981197
• Log P: 0.53981197
• Molar Refractivity: 27.349 cm^3
• Polarizability: 10.482579 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.242

Product Information

• Purity: 95%