2-(oxan-4-yloxy)benzonitrile

• ChemBase ID: 101341
• Molecular Formular: C12H13NO2
• Molecular Mass: 203.23712
• Monoisotopic Mass: 203.09462866
• SMILES: N#Cc1c(OC2CCOCC2)cccc1
• Canonical SMILES: N#Cc1ccccc1OC1CCOCC1
• InChI: InChI=1S/C12H13NO2/c13-9-10-3-1-2-4-12(10)15-11-5-7-14-8-6-11/h1-4,11H,5-8H2
• InChIKey: SXNKDLAJDADKEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(oxan-4-yloxy)benzonitrile
• IUPAC Traditional name: 2-(oxan-4-yloxy)benzonitrile
• Synonyms: 2-(tetrahydropyran-4-yloxy)benzonitrile

Database IDs

• CAS Number: 898289-37-7
• MDL Number: MFCD09025873
• PubChem SID: 162088534
• PubChem CID: 18525861

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6328568
• LogD (pH = 7.4): 1.6328568
• Log P: 1.6328568
• Molar Refractivity: 56.7183 cm^3
• Polarizability: 22.006535 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%