2-(4-fluorophenyl)-3-(furan-2-yl)prop-2-enenitrile

• ChemBase ID: 134821
• Molecular Formular: C13H8FNO
• Molecular Mass: 213.2071232
• Monoisotopic Mass: 213.0589921
• SMILES: c1cc(oc1)/C=C(\C#N)/c1ccc(cc1)F
• Canonical SMILES: N#C/C(=C\c1ccco1)/c1ccc(cc1)F
• InChI: InChI=1S/C13H8FNO/c14-12-5-3-10(4-6-12)11(9-15)8-13-2-1-7-16-13/h1-8H
• InChIKey: MUWUPWITGWTNAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenyl)-3-(furan-2-yl)prop-2-enenitrile
• IUPAC Traditional name: 2-(4-fluorophenyl)-3-(furan-2-yl)prop-2-enenitrile
• Synonyms: E-α-(4-Fluorophenyl)-β-(2-furyl)acrylonitrile; E-α-(4-氟苯基)-β-(2-呋喃基)丙烯腈

Database IDs

• CAS Number: 871126-30-6
• MDL Number: MFCD05664335
• PubChem SID: 162229097; 24881620
• PubChem CID: 2223880

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.231738
• LogD (pH = 7.4): 3.231738
• Log P: 3.231738
• Molar Refractivity: 59.0986 cm^3
• Polarizability: 21.709206 Å^3
• Polar Surface Area: 36.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76-80 °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%
• Empirical Formula (Hill Notation): C13H8FNO