9-methyl-9H-fluorene-9-carboxylic acid

• ChemBase ID: 65371
• Molecular Formular: C15H12O2
• Molecular Mass: 224.25458
• Monoisotopic Mass: 224.08372962
• SMILES: c12c(C(c3c1cccc3)(C)C(=O)O)cccc2
• Canonical SMILES: OC(=O)C1(C)c2ccccc2c2c1cccc2
• InChI: InChI=1S/C15H12O2/c1-15(14(16)17)12-8-4-2-6-10(12)11-7-3-5-9-13(11)15/h2-9H,1H3,(H,16,17)
• InChIKey: PUPWRKQSVGUBQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methyl-9H-fluorene-9-carboxylic acid
• IUPAC Traditional name: 9-methylfluorene-9-carboxylic acid
• Synonyms: 9-Methylfluorene-9-carboxylic acid; 9-methyl-9H-fluorene-9-carboxylic acid

Database IDs

• CAS Number: 3300-17-2
• MDL Number: MFCD00114671
• PubChem SID: 162031110
• PubChem CID: 3587802

CALCULATED PROPERTIES

• Acid pKa: 4.471591
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4518516
• LogD (pH = 7.4): 0.6859678
• Log P: 3.5177782
• Molar Refractivity: 65.4938 cm^3
• Polarizability: 26.613285 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%