2-fluoro-4-(thiophen-3-yl)benzonitrile

• ChemBase ID: 41539
• Molecular Formular: C11H6FNS
• Molecular Mass: 203.2354432
• Monoisotopic Mass: 203.02049842
• SMILES: c1cscc1c1cc(c(cc1)C#N)F
• Canonical SMILES: N#Cc1ccc(cc1F)c1cscc1
• InChI: InChI=1S/C11H6FNS/c12-11-5-8(1-2-9(11)6-13)10-3-4-14-7-10/h1-5,7H
• InChIKey: KDGWQDPBKBHHGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-4-(thiophen-3-yl)benzonitrile
• IUPAC Traditional name: 2-fluoro-4-(thiophen-3-yl)benzonitrile
• Synonyms: 2-Fluoro-4-(3-thienyl)benzenecarbonitrile

Database IDs

• MDL Number: MFCD07698592
• PubChem SID: 162046302
• PubChem CID: 7062247

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3997114
• LogD (pH = 7.4): 3.3997114
• Log P: 3.3997114
• Molar Refractivity: 54.238 cm^3
• Polarizability: 21.402431 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 87 °C; 84-87°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%