4-(4-chlorophenoxy)-3-fluorobenzonitrile

• ChemBase ID: 242379
• Molecular Formular: C13H7ClFNO
• Molecular Mass: 247.6521832
• Monoisotopic Mass: 247.02001975
• SMILES: N#Cc1cc(c(Oc2ccc(Cl)cc2)cc1)F
• Canonical SMILES: N#Cc1ccc(c(c1)F)Oc1ccc(cc1)Cl
• InChI: InChI=1S/C13H7ClFNO/c14-10-2-4-11(5-3-10)17-13-6-1-9(8-16)7-12(13)15/h1-7H
• InChIKey: SAVHBKZESJHQDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenoxy)-3-fluorobenzonitrile
• IUPAC Traditional name: 4-(4-chlorophenoxy)-3-fluorobenzonitrile
• Synonyms: 4-(4-chlorophenoxy)-3-fluorobenzonitrile

Database IDs

• MDL Number: MFCD12110251
• PubChem SID: 164298289
• PubChem CID: 43657443

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.076376
• LogD (pH = 7.4): 4.076376
• Log P: 4.076376
• Molar Refractivity: 63.0416 cm^3
• Polarizability: 24.028793 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67 - 69°C
• Hydrophobicity(logP): 4.329

Product Information

• Purity: 95%