5-(1,3-dioxan-2-yl)-2-fluorobenzonitrile

• ChemBase ID: 61876
• Molecular Formular: C11H10FNO2
• Molecular Mass: 207.2010032
• Monoisotopic Mass: 207.06955679
• SMILES: c1(C#N)cc(C2OCCCO2)ccc1F
• Canonical SMILES: N#Cc1cc(ccc1F)C1OCCCO1
• InChI: InChI=1S/C11H10FNO2/c12-10-3-2-8(6-9(10)7-13)11-14-4-1-5-15-11/h2-3,6,11H,1,4-5H2
• InChIKey: GSWHWJOQQXLUGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1,3-dioxan-2-yl)-2-fluorobenzonitrile
• IUPAC Traditional name: 5-(1,3-dioxan-2-yl)-2-fluorobenzonitrile
• Synonyms: 5-(1,3-Dioxan-2-yl)-2-fluorobenzonitrile

Database IDs

• MDL Number: MFCD20921611
• PubChem SID: 162027615
• PubChem CID: 66545211

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.015158
• LogD (pH = 7.4): 2.015158
• Log P: 2.015158
• Molar Refractivity: 52.2406 cm^3
• Polarizability: 19.88814 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45 - 47 °C; 45-47°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%