2-{4-[(2-chloro-6-fluorophenyl)methoxy]phenyl}acetonitrile

• ChemBase ID: 9571
• Molecular Formular: C15H11ClFNO
• Molecular Mass: 275.7053432
• Monoisotopic Mass: 275.05131988
• SMILES: O(c1ccc(cc1)CC#N)Cc1c(cccc1Cl)F
• Canonical SMILES: N#CCc1ccc(cc1)OCc1c(F)cccc1Cl
• InChI: InChI=1S/C15H11ClFNO/c16-14-2-1-3-15(17)13(14)10-19-12-6-4-11(5-7-12)8-9-18/h1-7H,8,10H2
• InChIKey: IMYWPHZDFVUXGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(2-chloro-6-fluorophenyl)methoxy]phenyl}acetonitrile
• IUPAC Traditional name: 2-{4-[(2-chloro-6-fluorophenyl)methoxy]phenyl}acetonitrile
• Synonyms: 4-(2-Chloro-6-fluorobenzyloxy)phenylacetonitrile 97%; 4-(2-Chloro-6-fluorobenzyloxy)phenylacetonitrile

Database IDs

• CAS Number: 175135-35-0
• MDL Number: MFCD00067742
• PubChem SID: 160972878
• PubChem CID: 2736552

CALCULATED PROPERTIES

• Acid pKa: 14.22217
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9824915
• LogD (pH = 7.4): 3.9824913
• Log P: 3.9824915
• Molar Refractivity: 72.4419 cm^3
• Polarizability: 27.505281 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78-79°C

Safety Information

• Storage Warning: TOXIC; Toxic
• TSCA Listed: false