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

• ChemBase ID: 134819
• Molecular Formular: C15H9ClFN
• Molecular Mass: 257.6900632
• Monoisotopic Mass: 257.04075519
• SMILES: c1cc(ccc1/C=C(\C#N)/c1ccc(cc1)Cl)F
• Canonical SMILES: N#C/C(=C\c1ccc(cc1)F)/c1ccc(cc1)Cl
• InChI: InChI=1S/C15H9ClFN/c16-14-5-3-12(4-6-14)13(10-18)9-11-1-7-15(17)8-2-11/h1-9H
• InChIKey: PXJDWVFBYVYGRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-3-(4-fluorophenyl)prop-2-enenitrile
• IUPAC Traditional name: 2-(4-chlorophenyl)-3-(4-fluorophenyl)prop-2-enenitrile
• Synonyms: E-α-(4-Chlorophenyl)-4-fluorocinnamonitrile

Database IDs

• CAS Number: 324-58-3
• MDL Number: MFCD05664333
• PubChem SID: 162229095; 24881613
• PubChem CID: 16217492

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: 26.696217 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130-134 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: ClC6H4C(CN)CHC6H4F