3-(3,4-difluorophenyl)prop-2-enenitrile

• ChemBase ID: 284645
• Molecular Formular: C9H5F2N
• Molecular Mass: 165.1395064
• Monoisotopic Mass: 165.03900561
• SMILES: N#C/C=C/c1cc(c(cc1)F)F
• Canonical SMILES: N#C/C=C/c1ccc(c(c1)F)F
• InChI: InChI=1S/C9H5F2N/c10-8-4-3-7(2-1-5-12)6-9(8)11/h1-4,6H
• InChIKey: OHHDNIVVIHGFEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-difluorophenyl)prop-2-enenitrile
• IUPAC Traditional name: 3-(3,4-difluorophenyl)prop-2-enenitrile
• Synonyms: 3-(3,4-difluorophenyl)prop-2-enenitrile

Database IDs

• MDL Number: MFCD16083050
• PubChem SID: 180670176
• PubChem CID: 56828887

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6461058
• LogD (pH = 7.4): 2.6461058
• Log P: 2.6461058
• Molar Refractivity: 42.472 cm^3
• Polarizability: 14.910701 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.325

Product Information

• Purity: 95%