4-(2-methoxyphenyl)oxane-4-carbonitrile

• ChemBase ID: 298132
• Molecular Formular: C13H15NO2
• Molecular Mass: 217.2637
• Monoisotopic Mass: 217.11027873
• SMILES: COc1ccccc1C1(CCOCC1)C#N
• Canonical SMILES: N#CC1(CCOCC1)c1ccccc1OC
• InChI: InChI=1S/C13H15NO2/c1-15-12-5-3-2-4-11(12)13(10-14)6-8-16-9-7-13/h2-5H,6-9H2,1H3
• InChIKey: ATFAPVCEVDLATK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methoxyphenyl)oxane-4-carbonitrile
• IUPAC Traditional name: 4-(2-methoxyphenyl)oxane-4-carbonitrile
• Synonyms: 4-(2-Methoxyphenyl)tetrahydropyran-4-carbonitrile; 4-(2-甲氧基苯基)四氢吡喃-4-腈

Database IDs

• MDL Number: MFCD03901177
• PubChem SID: 180683663
• PubChem CID: 2196212

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.787756
• LogD (pH = 7.4): 1.787756
• Log P: 1.787756
• Molar Refractivity: 61.4329 cm^3
• Polarizability: 23.694876 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 97+%