3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enenitrile

• ChemBase ID: 134820
• Molecular Formular: C15H9ClFN
• Molecular Mass: 257.6900632
• Monoisotopic Mass: 257.04075519
• SMILES: c1cc(ccc1/C=C(\C#N)/c1ccc(cc1)F)Cl
• Canonical SMILES: N#C/C(=C\c1ccc(cc1)Cl)/c1ccc(cc1)F
• InChI: InChI=1S/C15H9ClFN/c16-14-5-1-11(2-6-14)9-13(10-18)12-3-7-15(17)8-4-12/h1-9H
• InChIKey: FANCAXJLECLTIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enenitrile
• IUPAC Traditional name: 3-(4-chlorophenyl)-2-(4-fluorophenyl)prop-2-enenitrile
• Synonyms: E-α-(4-Fluorophenyl)-4-chlorocinnamonitrile; (E)-4-Chloro-α-(4-fluorophenyl)cinnamonitrile

Database IDs

• CAS Number: 366-21-2
• MDL Number: MFCD05664339
• PubChem SID: 162229096; 24881631
• PubChem CID: 16217497

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.775536
• LogD (pH = 7.4): 4.775536
• Log P: 4.775536
• Molar Refractivity: 71.5125 cm^3
• Polarizability: 26.693926 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108-112 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Linear Formula: FC6H4C(CN)=CHC6H4Cl