9H-fluorene-4-carboxylic acid

• ChemBase ID: 57456
• Molecular Formular: C14H10O2
• Molecular Mass: 210.228
• Monoisotopic Mass: 210.06807956
• SMILES: c1ccc2c(c1)Cc1c2c(ccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cccc2c1c1ccccc1C2
• InChI: InChI=1S/C14H10O2/c15-14(16)12-7-3-5-10-8-9-4-1-2-6-11(9)13(10)12/h1-7H,8H2,(H,15,16)
• InChIKey: WJNBLUOXTBTGMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9H-fluorene-4-carboxylic acid
• IUPAC Traditional name: 9H-fluorene-4-carboxylic acid
• Synonyms: Fluorene-4-carboxylic acid; 9H-Fluorene-4-carboxylic acid; 芴-4-羧酸

Database IDs

• CAS Number: 6954-55-8
• EC Number: 230-138-9
• MDL Number: MFCD00001112
• PubChem SID: 162062219; 24858068
• PubChem CID: 81402

CALCULATED PROPERTIES

• Acid pKa: 3.663571
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5626069
• LogD (pH = 7.4): 0.07681772
• Log P: 3.3966024
• Molar Refractivity: 62.1296 cm^3
• Polarizability: 24.667519 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179-182 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 90%; 97%
• Grade: technical grade
• Empirical Formula (Hill Notation): C14H10O2

DETAILS

Sigma Aldrich - 299987

Packaging
100 mg in glass bottle