4-(oxan-4-yloxy)benzonitrile

• ChemBase ID: 88746
• Molecular Formular: C12H13NO2
• Molecular Mass: 203.23712
• Monoisotopic Mass: 203.09462866
• SMILES: N#Cc1ccc(cc1)OC1CCOCC1
• Canonical SMILES: N#Cc1ccc(cc1)OC1CCOCC1
• InChI: InChI=1S/C12H13NO2/c13-9-10-1-3-11(4-2-10)15-12-5-7-14-8-6-12/h1-4,12H,5-8H2
• InChIKey: ITXQSYHCKPGZLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(oxan-4-yloxy)benzonitrile
• IUPAC Traditional name: 4-(oxan-4-yloxy)benzonitrile
• Synonyms: 4-(tetrahydropyran-4-yloxy)benzonitrile; 4-(Tetrahydro-2H-pyran-4-yloxy)benzonitrile; 4-(oxan-4-yloxy)benzonitrile

Database IDs

• CAS Number: 884507-34-0
• MDL Number: MFCD09025875
• PubChem SID: 162075655
• PubChem CID: 24229527

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: 22.003664 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C; 109-111.5°C
• Hydrophobicity(logP): 1.451

Safety Information

• Storage Warning: Toxic

Product Information

• Purity: 95%; 97%