9H-fluorene-1-carboxylic acid

• ChemBase ID: 110659
• Molecular Formular: C14H10O2
• Molecular Mass: 210.228
• Monoisotopic Mass: 210.06807956
• SMILES: OC(=O)c1cccc2c1Cc1ccccc21
• Canonical SMILES: OC(=O)c1cccc2c1Cc1c2cccc1
• InChI: InChI=1S/C14H10O2/c15-14(16)12-7-3-6-11-10-5-2-1-4-9(10)8-13(11)12/h1-7H,8H2,(H,15,16)
• InChIKey: HTPXFGUCAUTOEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9H-fluorene-1-carboxylic acid
• IUPAC Traditional name: 9H-fluorene-1-carboxylic acid
• Synonyms: Fluorene-1-carboxylic acid; 1-FLUORENECARBOXYLIC ACID; Fluorene-4-carboxylic acid; 芴-1-羧酸; 芴-4-羧酸

Database IDs

• CAS Number: 6954-55-8; 6276-03-5
• EC Number: 228-472-5; 230-138-9
• MDL Number: MFCD00001130; MFCD00001112
• Beilstein Number: 2330772; 2050637
• PubChem SID: 24870542; 24894754; 162088960
• PubChem CID: 80468

CALCULATED PROPERTIES

• Acid pKa: 3.9589345
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8476565
• LogD (pH = 7.4): 0.21445395
• Log P: 3.3966024
• Molar Refractivity: 62.1296 cm^3
• Polarizability: 24.66335 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191-192°C; 246-248 °C(lit.); 246-248°C; 247-250 °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: ≥97.0% (T); 96%; 97%
• Grade: purum
• Empirical Formula (Hill Notation): C14H10O2

DETAILS

MP Biomedicals - 05215855

MP Biomedicals Rare Chemical collection

Sigma Aldrich - F1204

Packaging
1, 10 g in glass bottle