3-iodo-1H-indole-2-carbaldehyde

• ChemBase ID: 54870
• Molecular Formular: C9H6INO
• Molecular Mass: 271.05451
• Monoisotopic Mass: 270.94941182
• SMILES: c1(c(c2c([nH]1)cccc2)I)C=O
• Canonical SMILES: O=Cc1[nH]c2c(c1I)cccc2
• InChI: InChI=1S/C9H6INO/c10-9-6-3-1-2-4-7(6)11-8(9)5-12/h1-5,11H
• InChIKey: ZYZVPGMSKQLUMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodo-1H-indole-2-carbaldehyde
• IUPAC Traditional name: 3-iodo-1H-indole-2-carbaldehyde
• Synonyms: 2-Formyl-3-iodo-1H-indole; 3-Iodo-1H-indole-2-carboxaldehyde 95+%; 3-Iodo-1H-indole-2-carbaldehyde

Database IDs

• CAS Number: 176327-44-9
• MDL Number: MFCD18450092
• PubChem SID: 162059633
• PubChem CID: 11043855

CALCULATED PROPERTIES

• Acid pKa: 11.648177
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6334555
• LogD (pH = 7.4): 2.6334343
• Log P: 2.6334558
• Molar Refractivity: 56.9685 cm^3
• Polarizability: 22.495092 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183 - 185 °C; 183-185°C

Safety Information

• Storage Warning: Harmful/Light Sensitive/Keep Cold/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%