9-oxo-9H-fluorene-1-carboxylic acid

• ChemBase ID: 147485
• Molecular Formular: C14H8O3
• Molecular Mass: 224.21152
• Monoisotopic Mass: 224.04734412
• SMILES: c1ccc2c(c1)c1cccc(c1C2=O)C(=O)O
• Canonical SMILES: O=C1c2c(cccc2c2c1cccc2)C(=O)O
• InChI: InChI=1S/C14H8O3/c15-13-10-5-2-1-4-8(10)9-6-3-7-11(12(9)13)14(16)17/h1-7H,(H,16,17)
• InChIKey: CBEFMGJHEKAMNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-oxo-9H-fluorene-1-carboxylic acid
• IUPAC Traditional name: 9-oxofluorene-1-carboxylic acid
• Synonyms: 9-Oxo-1-fluorenecarboxylic acid; 9-Fluorenone-1-carboxylic acid; 9-氧代-1-芴羧酸; 9-芴酮-1-羧酸; 9-芴酮-1-甲酸

Database IDs

• CAS Number: 1573-92-8
• EC Number: 216-396-5
• MDL Number: MFCD00011537
• PubChem SID: 162241673; 24858205
• PubChem CID: 74083

CALCULATED PROPERTIES

• Acid pKa: 3.3331661
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6128256
• LogD (pH = 7.4): -0.6547008
• Log P: 2.7641613
• Molar Refractivity: 62.9679 cm^3
• Polarizability: 24.935804 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196-198 °C(lit.); 196-198°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• 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
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%; 99%
• Empirical Formula (Hill Notation): C14H8O3

DETAILS

Sigma Aldrich - 301663

Packaging
1, 5 g in glass bottle