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

• ChemBase ID: 53713
• Molecular Formular: C9H5BrClNO
• Molecular Mass: 258.4991
• Monoisotopic Mass: 256.92430347
• SMILES: c1(c([nH]c2c1c(Br)ccc2)Cl)C=O
• Canonical SMILES: O=Cc1c(Cl)[nH]c2c1c(Br)ccc2
• InChI: InChI=1S/C9H5BrClNO/c10-6-2-1-3-7-8(6)5(4-13)9(11)12-7/h1-4,12H
• InChIKey: JKMRQERITCEACQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-chloro-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 4-bromo-2-chloro-1H-indole-3-carbaldehyde
• Synonyms: 4-Bromo-2-chloro-1H-indole-3-carbaldehyde

Database IDs

• MDL Number: MFCD06660121
• PubChem SID: 162058476
• PubChem CID: 2763185

CALCULATED PROPERTIES

• Acid pKa: 10.642985
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8723154
• LogD (pH = 7.4): 2.8721004
• Log P: 2.872318
• Molar Refractivity: 56.1572 cm^3
• Polarizability: 22.134996 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222 - 224 °C; 222-224°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%