2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)prop-2-enenitrile

• ChemBase ID: 134822
• Molecular Formular: C15H8Cl2FN
• Molecular Mass: 292.1351232
• Monoisotopic Mass: 291.00178284
• SMILES: c1cc(ccc1/C=C(\C#N)/c1ccc(cc1Cl)Cl)F
• Canonical SMILES: N#C/C(=C\c1ccc(cc1)F)/c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C15H8Cl2FN/c16-12-3-6-14(15(17)8-12)11(9-19)7-10-1-4-13(18)5-2-10/h1-8H
• InChIKey: WDZDQWFTUNQXBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)prop-2-enenitrile
• IUPAC Traditional name: 2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)prop-2-enenitrile
• Synonyms: E-α-(2,4-Dichlorophenyl)-4-fluorocinnamonitrile

Database IDs

• CAS Number: 363-06-4
• MDL Number: MFCD05664331
• PubChem SID: 162229098; 24881610
• PubChem CID: 16217490

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.379581
• LogD (pH = 7.4): 5.379581
• Log P: 5.379581
• Molar Refractivity: 76.3173 cm^3
• Polarizability: 28.604082 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 142-146 °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: Cl2C6H3C(CN)CHC6H4F