(2Z)-3-chloro-3-(4-fluorophenyl)prop-2-enenitrile

• ChemBase ID: 7292
• Molecular Formular: C9H5ClFN
• Molecular Mass: 181.5941032
• Monoisotopic Mass: 181.00945507
• SMILES: c1c(ccc(c1)/C(=C/C#N)/Cl)F
• Canonical SMILES: N#C/C=C(/c1ccc(cc1)F)\Cl
• InChI: InChI=1S/C9H5ClFN/c10-9(5-6-12)7-1-3-8(11)4-2-7/h1-5H/b9-5-
• InChIKey: QYJZLGBSSYBYSY-UITAMQMPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-3-chloro-3-(4-fluorophenyl)prop-2-enenitrile; 3-chloro-3-(4-fluorophenyl)prop-2-enenitrile
• IUPAC Traditional name: (2Z)-3-chloro-3-(4-fluorophenyl)prop-2-enenitrile; 3-chloro-3-(4-fluorophenyl)prop-2-enenitrile
• Synonyms: 3-Chloro-3-(4-fluorophenyl)acrylonitrile; 3-Chloro-3-(4-fluorophenyl)acrylonitrile 97%; 3-chloro-3-(4-fluorophenyl)prop-2-enenitrile

Database IDs

• CAS Number: 126417-76-3
• MDL Number: MFCD00052069
• PubChem SID: 160970599
• PubChem CID: 736608

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.657467
• LogD (pH = 7.4): 2.657467
• Log P: 2.657467
• Molar Refractivity: 46.9718 cm^3
• Polarizability: 17.04752 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90-93°C
• Hydrophobicity(logP): 2.455

Safety Information

• Storage Warning: TOXIC; Toxic
• TSCA Listed: false

Product Information

• Purity: 95%; 97%