9-oxo-9H-fluorene-4-carboxylic acid

• ChemBase ID: 24705
• Molecular Formular: C14H8O3
• Molecular Mass: 224.21152
• Monoisotopic Mass: 224.04734412
• SMILES: c12c(C(=O)c3c1cccc3)cccc2C(=O)O
• Canonical SMILES: OC(=O)c1cccc2c1c1ccccc1C2=O
• InChI: InChI=1S/C14H8O3/c15-13-9-5-2-1-4-8(9)12-10(13)6-3-7-11(12)14(16)17/h1-7H,(H,16,17)
• InChIKey: AFQYQSWTVCNJQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-oxo-9H-fluorene-4-carboxylic acid
• IUPAC Traditional name: 9-oxofluorene-4-carboxylic acid
• Synonyms: 9-FLUORENONE-4-CARBOXLIC ACID; 9-Fluorenone-4-carboxylic acid; 9-Oxo-9H-fluorene-4-carboxylic acid; 9-Fluorenone-4-carboxylic acid; 9-Oxofluorene-4-carboxylic acid; 9-芴酮-4-甲酸; 9-芴酮-4-甲酸; 9-芴酮-4-羧酸

Database IDs

• CAS Number: 6223-83-2
• EC Number: 228-311-9
• MDL Number: MFCD00001145
• Beilstein Number: 2694801
• PubChem SID: 24870554; 24894783; 160988012
• PubChem CID: 80361

CALCULATED PROPERTIES

• Acid pKa: 3.5013776
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.77381116
• LogD (pH = 7.4): -0.61081225
• Log P: 2.7641613
• Molar Refractivity: 62.9679 cm^3
• Polarizability: 24.938295 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224-228°C; 225-227 °C(lit.); 226-228 °C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0% (T); 97%; 98+%
• Grade: purum
• Empirical Formula (Hill Notation): C14H8O3

DETAILS

MP Biomedicals - 05201886

MP Biomedicals Rare Chemical collection

Sigma Aldrich - F1557

Packaging
25 g in poly bottle
5 g in glass bottle