2-fluoro-6-(1H-pyrrol-1-yl)benzonitrile

• ChemBase ID: 8832
• Molecular Formular: C11H7FN2
• Molecular Mass: 186.1850832
• Monoisotopic Mass: 186.05932645
• SMILES: c1(cccc(c1C#N)n1cccc1)F
• Canonical SMILES: N#Cc1c(F)cccc1n1cccc1
• InChI: InChI=1S/C11H7FN2/c12-10-4-3-5-11(9(10)8-13)14-6-1-2-7-14/h1-7H
• InChIKey: NPZSWZGYPPDMFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-6-(1H-pyrrol-1-yl)benzonitrile
• IUPAC Traditional name: 2-fluoro-6-(pyrrol-1-yl)benzonitrile
• Synonyms: N-(2-Cyano-3-fluorophenyl)pyrrole; N-(2-Cyano-3-fluorophenyl)pyrrole 97%

Database IDs

• CAS Number: 148901-51-3
• MDL Number: MFCD00052222
• PubChem SID: 160972139
• PubChem CID: 2736735

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5163
• LogD (pH = 7.4): 2.5163
• Log P: 2.5163
• Molar Refractivity: 61.7484 cm^3
• Polarizability: 19.794037 Å^3
• Polar Surface Area: 28.72 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67-69°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false