4-(2-fluorophenyl)oxane-4-carbonitrile

• ChemBase ID: 298142
• Molecular Formular: C12H12FNO
• Molecular Mass: 205.2281832
• Monoisotopic Mass: 205.09029223
• SMILES: c1ccc(c(c1)C1(CCOCC1)C#N)F
• Canonical SMILES: N#CC1(CCOCC1)c1ccccc1F
• InChI: InChI=1S/C12H12FNO/c13-11-4-2-1-3-10(11)12(9-14)5-7-15-8-6-12/h1-4H,5-8H2
• InChIKey: JOYSNTZJNYCWMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-fluorophenyl)oxane-4-carbonitrile
• IUPAC Traditional name: 4-(2-fluorophenyl)oxane-4-carbonitrile
• Synonyms: 4-(2-Fluorophenyl)tetrahydropyran-4-carbonitrile; 4-(2-氟苯基)四氢吡喃-4-腈

Database IDs

• CAS Number: 859164-45-7
• MDL Number: MFCD14690885
• PubChem SID: 180683673
• PubChem CID: 49875771

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.088129
• LogD (pH = 7.4): 2.088129
• Log P: 2.088129
• Molar Refractivity: 55.1861 cm^3
• Polarizability: 20.85055 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 1
• 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+%