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

• ChemBase ID: 51034
• Molecular Formular: C9H5BrClNO
• Molecular Mass: 258.4991
• Monoisotopic Mass: 256.92430347
• SMILES: c1(c([nH]c2c1ccc(c2)Br)Cl)C=O
• Canonical SMILES: O=Cc1c(Cl)[nH]c2c1ccc(c2)Br
• InChI: InChI=1S/C9H5BrClNO/c10-5-1-2-6-7(4-13)9(11)12-8(6)3-5/h1-4,12H
• InChIKey: PCWHDYUIBRZNGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2-chloro-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 6-bromo-2-chloro-1H-indole-3-carbaldehyde
• Synonyms: 6-Bromo-2-chloro-1H-indole-3-carbaldehyde; 6-Bromo-2-chloro-3-formyl-1H-indole; 6-Bromo-2-chloro-1H-indole-3-carboxaldehyde 95+%

Database IDs

• MDL Number: MFCD01415811
• PubChem SID: 162055797
• PubChem CID: 49757555

CALCULATED PROPERTIES

• Acid pKa: 10.620184
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8723152
• LogD (pH = 7.4): 2.8720887
• Log P: 2.872318
• Molar Refractivity: 56.1572 cm^3
• Polarizability: 22.131275 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 257 - 258 °C; 257-258°C

Safety Information

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

Product Information

• Purity: >95%