2-[cyano(thiophen-2-yl)methyl]-6-fluorobenzonitrile

• ChemBase ID: 39727
• Molecular Formular: C13H7FN2S
• Molecular Mass: 242.2714832
• Monoisotopic Mass: 242.03139745
• SMILES: c1(c(C(c2sccc2)C#N)cccc1F)C#N
• Canonical SMILES: N#CC(c1cccc(c1C#N)F)c1cccs1
• InChI: InChI=1S/C13H7FN2S/c14-12-4-1-3-9(10(12)7-15)11(8-16)13-5-2-6-17-13/h1-6,11H
• InChIKey: NXLQXFASJWXVQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[cyano(thiophen-2-yl)methyl]-6-fluorobenzonitrile
• IUPAC Traditional name: 2-[cyano(thiophen-2-yl)methyl]-6-fluorobenzonitrile
• Synonyms: 2-[Cyano(2-thienyl)methyl]-6-fluorobenzenecarbonitrile; 2-(2-Cyano-3-fluoro)-2-(thien-2-yl)acetonitrile 97%

Database IDs

• MDL Number: MFCD00231908
• PubChem SID: 161003034
• PubChem CID: 2773943

CALCULATED PROPERTIES

• Acid pKa: 8.910891
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2572443
• LogD (pH = 7.4): 3.244234
• Log P: 3.2574127
• Molar Refractivity: 63.8423 cm^3
• Polarizability: 23.611265 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 66 °C; 64-66°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%