2-(cyclopropylmethoxy)acetonitrile

• ChemBase ID: 285291
• Molecular Formular: C6H9NO
• Molecular Mass: 111.14176
• Monoisotopic Mass: 111.06841391
• SMILES: N#CCOCC1CC1
• Canonical SMILES: N#CCOCC1CC1
• InChI: InChI=1S/C6H9NO/c7-3-4-8-5-6-1-2-6/h6H,1-2,4-5H2
• InChIKey: KAFIYBBHRSAACA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclopropylmethoxy)acetonitrile
• IUPAC Traditional name: 2-(cyclopropylmethoxy)acetonitrile
• Synonyms: 2-(cyclopropylmethoxy)acetonitrile

Database IDs

• MDL Number: MFCD11136698
• PubChem SID: 180670822
• PubChem CID: 15077409

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.44105887
• LogD (pH = 7.4): 0.44105887
• Log P: 0.44105887
• Molar Refractivity: 30.0184 cm^3
• Polarizability: 11.598407 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.157

Product Information

• Purity: 95%