3-(prop-2-en-1-yloxy)propanenitrile

• ChemBase ID: 108504
• Molecular Formular: C6H9NO
• Molecular Mass: 111.14176
• Monoisotopic Mass: 111.06841391
• SMILES: C=CCOCCC#N
• Canonical SMILES: C=CCOCCC#N
• InChI: InChI=1S/C6H9NO/c1-2-5-8-6-3-4-7/h2H,1,3,5-6H2
• InChIKey: IXXSWIVBWMKRHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(prop-2-en-1-yloxy)propanenitrile
• IUPAC Traditional name: propionitrile, 3-allyloxy-
• Synonyms: β-ALLYLOXYPROPIONITRILE

Database IDs

• CAS Number: 3088-44-6
• PubChem SID: 162094150
• PubChem CID: 76527

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6287442
• LogD (pH = 7.4): 0.6287442
• Log P: 0.6287442
• Molar Refractivity: 31.9385 cm^3
• Polarizability: 12.074517 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: UG0175000

DETAILS

MP Biomedicals - 05207613

MP Biomedicals Rare Chemical collection