9-oxo-9H-fluorene-2-carboxylic acid

• ChemBase ID: 52442
• Molecular Formular: C14H8O3
• Molecular Mass: 224.21152
• Monoisotopic Mass: 224.04734412
• SMILES: C1(=O)c2cc(ccc2c2ccccc12)C(=O)O
• Canonical SMILES: OC(=O)c1ccc2c(c1)C(=O)c1c2cccc1
• InChI: InChI=1S/C14H8O3/c15-13-11-4-2-1-3-9(11)10-6-5-8(14(16)17)7-12(10)13/h1-7H,(H,16,17)
• InChIKey: BJCTXUUKONLPPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-oxo-9H-fluorene-2-carboxylic acid
• IUPAC Traditional name: 9-oxofluorene-2-carboxylic acid
• Synonyms: 9-Fluorenone-2-carboxylic acid; 9-Oxo-2-fluorenecarboxyic Acid; 2-Carboxyfluoren-9-one; NSC 113321; NSC 81258; 9-Oxo-2-fluorenecarboxylic acid; 9-Fluorenone-2-carboxylic acid; 9-oxo-9H-fluorene-2-carboxylic acid; 9-氧代-2-芴羧酸; 9-芴酮-2-羧酸

Database IDs

• CAS Number: 784-50-9
• EC Number: 212-317-3
• MDL Number: MFCD00001156
• PubChem SID: 162057205; 24894778
• PubChem CID: 69913

CALCULATED PROPERTIES

• Acid pKa: 3.8990288
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1575298
• LogD (pH = 7.4): -0.4499315
• Log P: 2.7641613
• Molar Refractivity: 62.9679 cm^3
• Polarizability: 24.934156 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.); >300°C; 300 - 302°C; 339-341°C
• Hydrophobicity(logP): 3.059

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C14H8O3

DETAILS

Sigma Aldrich - F1530

Packaging
1, 10 g in glass bottle