3-(4-fluorophenoxy)propanenitrile

• ChemBase ID: 147317
• Molecular Formular: C9H8FNO
• Molecular Mass: 165.1643232
• Monoisotopic Mass: 165.0589921
• SMILES: c1cc(ccc1OCCC#N)F
• Canonical SMILES: N#CCCOc1ccc(cc1)F
• InChI: InChI=1S/C9H8FNO/c10-8-2-4-9(5-3-8)12-7-1-6-11/h2-5H,1,7H2
• InChIKey: MSQBUHCLFYFIGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenoxy)propanenitrile
• IUPAC Traditional name: 3-(4-fluorophenoxy)propanenitrile
• Synonyms: 3-(4-Fluorophenoxy)propionitrile; 3-(4-fluorophenoxy)propanenitrile; 3-(4-氟苯氧基)丙腈

Database IDs

• CAS Number: 85169-02-4
• EC Number: 285-945-9
• MDL Number: MFCD01569391
• PubChem SID: 162241507; 24878862
• PubChem CID: 3020475

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7312214
• LogD (pH = 7.4): 1.7312214
• Log P: 1.7312214
• Molar Refractivity: 42.5009 cm^3
• Polarizability: 16.06123 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 274 °C(lit.)
• Flash Point: >110 °C; >230 °F
• Density: 1.165 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.501(lit.)
• Hydrophobicity(logP): 1.745

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 97%
• Linear Formula: FC6H4O(CH2)2CN

DETAILS

Sigma Aldrich - 545902

Packaging
5 g in glass bottle