9-(diethoxymethyl)-9H-fluorene

• ChemBase ID: 142601
• Molecular Formular: C18H20O2
• Molecular Mass: 268.3502
• Monoisotopic Mass: 268.14632988
• SMILES: CCOC(C1c2ccccc2c2c1cccc2)OCC
• Canonical SMILES: CCOC(C1c2ccccc2c2c1cccc2)OCC
• InChI: InChI=1S/C18H20O2/c1-3-19-18(20-4-2)17-15-11-7-5-9-13(15)14-10-6-8-12-16(14)17/h5-12,17-18H,3-4H2,1-2H3
• InChIKey: HQHMNXMWCSTSNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(diethoxymethyl)-9H-fluorene
• IUPAC Traditional name: 9-(diethoxymethyl)-9H-fluorene
• Synonyms: 9-Fluorenecarboxaldehyde diethyl acetal; 9-芴甲醛二乙基乙缩醛

Database IDs

• MDL Number: MFCD08276808
• PubChem SID: 24884481; 162236828
• PubChem CID: 16218112

CALCULATED PROPERTIES

• Acid pKa: 16.360128
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.1886077
• LogD (pH = 7.4): 4.1886077
• Log P: 4.1886077
• Molar Refractivity: 81.3584 cm^3
• Polarizability: 32.967815 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96-100 °C

Safety Information

• European Hazard Symbols: Nature polluting (N)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 51/53
• Safety Statements: 61
• Personal Protective Equipment: Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C18H20O2

DETAILS

Sigma Aldrich - 660566

Packaging
1, 5 g in glass bottle