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

• ChemBase ID: 50728
• Molecular Formular: C9H5BrClNO
• Molecular Mass: 258.4991
• Monoisotopic Mass: 256.92430347
• SMILES: c1(c([nH]c2c1cc(cc2)Br)Cl)C=O
• Canonical SMILES: O=Cc1c(Cl)[nH]c2c1cc(Br)cc2
• InChI: InChI=1S/C9H5BrClNO/c10-5-1-2-8-6(3-5)7(4-13)9(11)12-8/h1-4,12H
• InChIKey: FZBYTBFQYOWVCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-chloro-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 5-bromo-2-chloro-1H-indole-3-carbaldehyde
• Synonyms: 5-Bromo-2-chloro-1H-indole-3-carbaldehyde

Database IDs

• MDL Number: MFCD05178157
• PubChem SID: 162055491
• PubChem CID: 4364988

CALCULATED PROPERTIES

• Acid pKa: 10.806207
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8723161
• LogD (pH = 7.4): 2.8721685
• Log P: 2.872318
• Molar Refractivity: 56.1572 cm^3
• Polarizability: 22.131042 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 260 - 261 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%