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

• ChemBase ID: 75974
• Molecular Formular: C9H6BrNO
• Molecular Mass: 224.05404
• Monoisotopic Mass: 222.96327582
• SMILES: [nH]1c2c(ccc(c2)Br)c(c1)C=O
• Canonical SMILES: O=Cc1c[nH]c2c1ccc(c2)Br
• InChI: InChI=1S/C9H6BrNO/c10-7-1-2-8-6(5-12)4-11-9(8)3-7/h1-5,11H
• InChIKey: WCCLQCBKBPTODV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 6-bromo-1H-indole-3-carbaldehyde
• Synonyms: 6-Bromo-1H-indole-3-carbaldehyde; 6-Bromoindole-3-carboxaldehyde; 6-Bromo-3-formylindole; 6-Bromo-1H-indole-3-carbaldehyde; 6-Bromoindole-3-carboxaldehyde; 6-溴-1H-吲哚-3-甲醛; 6-溴吲哚-3-甲醛

Database IDs

• CAS Number: 17826-04-9
• MDL Number: MFCD00792689
• PubChem SID: 24884794; 162040892
• PubChem CID: 2794830

CALCULATED PROPERTIES

• Acid pKa: 13.270249
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5532627
• LogD (pH = 7.4): 2.5532622
• Log P: 2.5532627
• Molar Refractivity: 51.3513 cm^3
• Polarizability: 20.151947 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200-206°C; 202-206 °C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Store under Argon/Keep Cold
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C9H6BrNO

DETAILS

Sigma Aldrich - 666416

Packaging
1, 5 g in glass bottle