7-iodo-9H-fluorene-4-carboxylic acid

• ChemBase ID: 74123
• Molecular Formular: C14H9IO2
• Molecular Mass: 336.12453
• Monoisotopic Mass: 335.96472753
• SMILES: Ic1cc2c(cc1)c1c(cccc1C(=O)O)C2
• Canonical SMILES: Ic1ccc2c(c1)Cc1c2c(ccc1)C(=O)O
• InChI: InChI=1S/C14H9IO2/c15-10-4-5-11-9(7-10)6-8-2-1-3-12(13(8)11)14(16)17/h1-5,7H,6H2,(H,16,17)
• InChIKey: CUQWLXGXIQEWQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-iodo-9H-fluorene-4-carboxylic acid
• IUPAC Traditional name: 7-iodo-9H-fluorene-4-carboxylic acid
• Synonyms: 7-iodo-9H-fluorene-4-carboxylic acid; 2-Iodo-9H-fluorene-5-carboxylic acid; 7-Iodo-9H-fluorene-4-carboxylic acid 95%

Database IDs

• CAS Number: 16218-33-0
• MDL Number: MFCD00829127
• PubChem SID: 162039042
• PubChem CID: 2736648

CALCULATED PROPERTIES

• Acid pKa: 3.662919
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4909217
• LogD (pH = 7.4): 1.0055127
• Log P: 4.3255467
• Molar Refractivity: 75.4921 cm^3
• Polarizability: 29.63639 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 265-267°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%