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

• ChemBase ID: 283399
• Molecular Formular: C10H9FO
• Molecular Mass: 164.1762632
• Monoisotopic Mass: 164.06374313
• SMILES: c12c(cc(cc2)F)CCCC1=O
• Canonical SMILES: Fc1ccc2c(c1)CCCC2=O
• InChI: InChI=1S/C10H9FO/c11-8-4-5-9-7(6-8)2-1-3-10(9)12/h4-6H,1-3H2
• InChIKey: NJYZZEHPEKDFEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-1,2,3,4-tetrahydronaphthalen-1-one
• IUPAC Traditional name: 6-fluoro-3,4-dihydro-2H-naphthalen-1-one
• Synonyms: 6-fluoro-1,2,3,4-tetrahydronaphthalen-1-one; 6-Fluoro-1-tetralone

Database IDs

• CAS Number: 703-67-3
• MDL Number: MFCD09031370
• PubChem SID: 180668930
• PubChem CID: 14915116

CALCULATED PROPERTIES

• Acid pKa: 16.746841
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4238267
• LogD (pH = 7.4): 2.4238267
• Log P: 2.4238267
• Molar Refractivity: 44.5431 cm^3
• Polarizability: 16.677916 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.344

Product Information

• Purity: 95%; 95+%; 98%