2-(4-fluorophenyl)-3-phenylprop-2-enenitrile

• ChemBase ID: 134823
• Molecular Formular: C15H10FN
• Molecular Mass: 223.2450032
• Monoisotopic Mass: 223.07972755
• SMILES: c1ccc(cc1)/C=C(\C#N)/c1ccc(cc1)F
• Canonical SMILES: N#C/C(=C\c1ccccc1)/c1ccc(cc1)F
• InChI: InChI=1S/C15H10FN/c16-15-8-6-13(7-9-15)14(11-17)10-12-4-2-1-3-5-12/h1-10H
• InChIKey: AWMKCXLADSGTQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenyl)-3-phenylprop-2-enenitrile
• IUPAC Traditional name: 2-(4-fluorophenyl)-3-phenylprop-2-enenitrile
• Synonyms: E-α-(4-Fluorophenyl)cinnamonitrile; E-α-(4-氟苯基)肉桂腈

Database IDs

• CAS Number: 2558-28-3
• MDL Number: MFCD08059541
• PubChem SID: 24881644; 162229099
• PubChem CID: 5880631

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.1714916
• LogD (pH = 7.4): 4.1714916
• Log P: 4.1714916
• Molar Refractivity: 66.7077 cm^3
• Polarizability: 24.837852 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101-105 °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)=CHC6H5