2-iodo-9H-fluorene

• ChemBase ID: 74122
• Molecular Formular: C13H9I
• Molecular Mass: 292.11503
• Monoisotopic Mass: 291.97489829
• SMILES: Ic1cc2c(cc1)c1c(cccc1)C2
• Canonical SMILES: Ic1ccc2c(c1)Cc1c2cccc1
• InChI: InChI=1S/C13H9I/c14-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)13/h1-6,8H,7H2
• InChIKey: VNYQUOAQPXGXQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-iodo-9H-fluorene
• IUPAC Traditional name: 2-iodo-9H-fluorene
• Synonyms: 2-Iodo-9H-fluorene; 2-Iodofluorene; 2-Iodo-9H-fluorene; 2-碘-9H-芴; 2-碘芴

Database IDs

• CAS Number: 2523-42-4
• MDL Number: MFCD00019049
• PubChem SID: 162039041; 24884001
• PubChem CID: 224094

CALCULATED PROPERTIES

• Acid pKa: 17.566185
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.667964
• LogD (pH = 7.4): 4.667964
• Log P: 4.667964
• Molar Refractivity: 68.2359 cm^3
• Polarizability: 27.215961 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126-129 °C; 126-129°C
• Hydrophobicity(logP): 5.198

Safety Information

• Storage Warning: Irritant
• 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
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H319-H411
• GHS Precautionary statements: P273-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 90%; 97%; 98%; null%
• Empirical Formula (Hill Notation): C13H9I

DETAILS

Sigma Aldrich - 653918

Features and Benefits
Precursor for Organic electroluminescent devices.1
Packaging
1, 5 g in glass bottle