4-(9H-fluoren-3-yl)butanoic acid

• ChemBase ID: 266118
• Molecular Formular: C17H16O2
• Molecular Mass: 252.30774
• Monoisotopic Mass: 252.11502975
• SMILES: c12c3c(Cc1ccc(c2)CCCC(=O)O)cccc3
• Canonical SMILES: OC(=O)CCCc1ccc2c(c1)c1ccccc1C2
• InChI: InChI=1S/C17H16O2/c18-17(19)7-3-4-12-8-9-14-11-13-5-1-2-6-15(13)16(14)10-12/h1-2,5-6,8-10H,3-4,7,11H2,(H,18,19)
• InChIKey: ZMADNJOXXYWVRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(9H-fluoren-3-yl)butanoic acid
• IUPAC Traditional name: 4-(9H-fluoren-3-yl)butanoic acid
• Synonyms: 4-(9H-fluoren-3-yl)butanoic acid

Database IDs

• MDL Number: MFCD12735333
• PubChem SID: 164322028
• PubChem CID: 28509918

CALCULATED PROPERTIES

• Acid pKa: 4.7016144
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.404212
• LogD (pH = 7.4): 1.6264194
• Log P: 4.265905
• Molar Refractivity: 75.383 cm^3
• Polarizability: 30.228947 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151 - 153°C
• Hydrophobicity(logP): 4.215

Product Information

• Purity: 95%