2-(6-fluoro-2,4-dihydro-1,3-benzodioxin-8-yl)acetonitrile

• ChemBase ID: 256957
• Molecular Formular: C10H8FNO2
• Molecular Mass: 193.1744232
• Monoisotopic Mass: 193.05390672
• SMILES: c12c(c(cc(c1)F)CC#N)OCOC2
• Canonical SMILES: N#CCc1cc(F)cc2c1OCOC2
• InChI: InChI=1S/C10H8FNO2/c11-9-3-7(1-2-12)10-8(4-9)5-13-6-14-10/h3-4H,1,5-6H2
• InChIKey: CLPUYBXMERRZAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-fluoro-2,4-dihydro-1,3-benzodioxin-8-yl)acetonitrile
• IUPAC Traditional name: 2-(6-fluoro-2,4-dihydro-1,3-benzodioxin-8-yl)acetonitrile
• Synonyms: (6-fluoro-4H-1,3-benzodioxin-8-yl)acetonitrile

Database IDs

• MDL Number: MFCD11099533
• PubChem SID: 164312867
• PubChem CID: 39869757

CALCULATED PROPERTIES

• Acid pKa: 12.617732
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4683263
• LogD (pH = 7.4): 1.4683237
• Log P: 1.4683263
• Molar Refractivity: 47.4321 cm^3
• Polarizability: 17.90953 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75 - 77°C
• Hydrophobicity(logP): 0.816

Product Information

• Purity: 95%