4-(4-fluorophenoxy)benzonitrile

• ChemBase ID: 296965
• Molecular Formular: C13H8FNO
• Molecular Mass: 213.2071232
• Monoisotopic Mass: 213.0589921
• SMILES: c1cc(ccc1C#N)Oc1ccc(cc1)F
• Canonical SMILES: N#Cc1ccc(cc1)Oc1ccc(cc1)F
• InChI: InChI=1S/C13H8FNO/c14-11-3-7-13(8-4-11)16-12-5-1-10(9-15)2-6-12/h1-8H
• InChIKey: NXVPHQNXBDDVCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-fluorophenoxy)benzonitrile
• IUPAC Traditional name: 4-(4-fluorophenoxy)benzonitrile
• Synonyms: 4-(4-Fluorophenoxy)benzonitrile; 4-(4-氟苯氧基)苯腈

Database IDs

• CAS Number: 215589-24-5
• MDL Number: MFCD01815090
• PubChem SID: 180682496
• PubChem CID: 1490284

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.472331
• LogD (pH = 7.4): 3.472331
• Log P: 3.472331
• Molar Refractivity: 58.2368 cm^3
• Polarizability: 22.135271 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67-68°C

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P280H-P305+P351+P338

Product Information

• Purity: 98%