6-fluoro-2-methyl-2,3-dihydro-1H-inden-1-one

• ChemBase ID: 53199
• Molecular Formular: C10H9FO
• Molecular Mass: 164.1762632
• Monoisotopic Mass: 164.06374313
• SMILES: c1(ccc2c(c1)C(=O)C(C2)C)F
• Canonical SMILES: Fc1ccc2c(c1)C(=O)C(C2)C
• InChI: InChI=1S/C10H9FO/c1-6-4-7-2-3-8(11)5-9(7)10(6)12/h2-3,5-6H,4H2,1H3
• InChIKey: BABIQLUCYVRCIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-2-methyl-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 6-fluoro-2-methyl-2,3-dihydroinden-1-one
• Synonyms: 6-Fluoro-2-methyl-2,3-dihydro-1H-inden-1-one

Database IDs

• CAS Number: 37794-19-7
• MDL Number: MFCD00029129
• PubChem SID: 162057962
• PubChem CID: 11446522

CALCULATED PROPERTIES

• Acid pKa: 16.514229
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5222442
• LogD (pH = 7.4): 2.5222442
• Log P: 2.5222442
• Molar Refractivity: 44.5166 cm^3
• Polarizability: 16.678331 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.454

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%