2,7-dimethyl-9-oxo-9H-fluorene-4-carboxylic acid

• ChemBase ID: 296035
• Molecular Formular: C16H12O3
• Molecular Mass: 252.26468
• Monoisotopic Mass: 252.07864424
• SMILES: Cc1ccc2c(c1)C(=O)c1c2c(cc(c1)C)C(=O)O
• Canonical SMILES: Cc1ccc2c(c1)C(=O)c1c2c(cc(c1)C)C(=O)O
• InChI: InChI=1S/C16H12O3/c1-8-3-4-10-11(5-8)15(17)12-6-9(2)7-13(14(10)12)16(18)19/h3-7H,1-2H3,(H,18,19)
• InChIKey: ATPRNYZONXAEOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,7-dimethyl-9-oxo-9H-fluorene-4-carboxylic acid
• IUPAC Traditional name: 2,7-dimethyl-9-oxofluorene-4-carboxylic acid
• Synonyms: 2,7-Dimethyl-9-fluorenone-4-carboxylic acid; 2,7-二甲基-9-芴酮-4-羧酸

Database IDs

• CAS Number: 500536-41-4
• MDL Number: MFCD04039780
• PubChem SID: 180681566
• PubChem CID: 246697

CALCULATED PROPERTIES

• Acid pKa: 3.5035071
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8027016
• LogD (pH = 7.4): 0.41666904
• Log P: 3.7910042
• Molar Refractivity: 73.0503 cm^3
• Polarizability: 28.468079 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%