4-fluoro-5-oxo-5,6,7,8-tetrahydronaphthalene-1-carbonitrile

• ChemBase ID: 71220
• Molecular Formular: C11H8FNO
• Molecular Mass: 189.1857232
• Monoisotopic Mass: 189.0589921
• SMILES: c1(ccc(c2C(=O)CCCc12)F)C#N
• Canonical SMILES: N#Cc1ccc(c2c1CCCC2=O)F
• InChI: InChI=1S/C11H8FNO/c12-9-5-4-7(6-13)8-2-1-3-10(14)11(8)9/h4-5H,1-3H2
• InChIKey: MKPRTGHYRUEZGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-5-oxo-5,6,7,8-tetrahydronaphthalene-1-carbonitrile
• IUPAC Traditional name: 4-fluoro-5-oxo-7,8-dihydro-6H-naphthalene-1-carbonitrile
• Synonyms: 4-Fluoro-5-oxo-5,6,7,8-tetrahydronaphthalene-1-carbonitrile

Database IDs

• CAS Number: 1260013-61-3
• PubChem SID: 162036815
• PubChem CID: 71299214

CALCULATED PROPERTIES

• Acid pKa: 15.673132
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2799227
• LogD (pH = 7.4): 2.2799227
• Log P: 2.2799227
• Molar Refractivity: 50.2647 cm^3
• Polarizability: 18.530853 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false