2-chloro-4-iodo-1H-indole-3-carbaldehyde

• ChemBase ID: 50734
• Molecular Formular: C9H5ClINO
• Molecular Mass: 305.49957
• Monoisotopic Mass: 304.91043947
• SMILES: c1(c([nH]c2c1c(I)ccc2)Cl)C=O
• Canonical SMILES: O=Cc1c(Cl)[nH]c2c1c(I)ccc2
• InChI: InChI=1S/C9H5ClINO/c10-9-5(4-13)8-6(11)2-1-3-7(8)12-9/h1-4,12H
• InChIKey: QLBRVYKQFLZVDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-iodo-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 2-chloro-4-iodo-1H-indole-3-carbaldehyde
• Synonyms: 2-Chloro-4-iodo-1H-indole-3-carbaldehyde; 2-Chloro-3-formyl-4-iodo-1H-indole; 2-Chloro-4-iodo-1H-indole-3-carboxaldehyde 95+%

Database IDs

• MDL Number: MFCD14581642
• PubChem SID: 162055497
• PubChem CID: 49757549

CALCULATED PROPERTIES

• Acid pKa: 10.65777
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0325074
• LogD (pH = 7.4): 3.0322995
• Log P: 3.03251
• Molar Refractivity: 61.8969 cm^3
• Polarizability: 24.480606 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220 - 222 °C; 220-222°C

Safety Information

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

Product Information

• Purity: >95%