6-fluoro-1,2,3,4-tetrahydronaphthalen-2-one

• ChemBase ID: 287225
• Molecular Formular: C10H9FO
• Molecular Mass: 164.1762632
• Monoisotopic Mass: 164.06374313
• SMILES: O=C1Cc2c(cc(F)cc2)CC1
• Canonical SMILES: O=C1CCc2c(C1)ccc(c2)F
• InChI: InChI=1S/C10H9FO/c11-9-3-1-8-6-10(12)4-2-7(8)5-9/h1,3,5H,2,4,6H2
• InChIKey: QMXOEISLPMFMBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-1,2,3,4-tetrahydronaphthalen-2-one
• IUPAC Traditional name: 6-fluoro-3,4-dihydro-1H-naphthalen-2-one
• Synonyms: 6-Fluoro-3,4-dihydronaphthalen-2(1H)-one; 6-FLUORO-2-TETRALONE

Database IDs

• CAS Number: 29419-14-5
• MDL Number: MFCD02684435
• PubChem SID: 180672756
• PubChem CID: 5044385

CALCULATED PROPERTIES

• Acid pKa: 15.139149
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3889842
• LogD (pH = 7.4): 2.3889842
• Log P: 2.3889842
• Molar Refractivity: 44.398 cm^3
• Polarizability: 16.696316 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%