6-bromo-5-fluoro-1H-indole

• ChemBase ID: 61814
• Molecular Formular: C8H5BrFN
• Molecular Mass: 214.0344032
• Monoisotopic Mass: 212.95893939
• SMILES: [nH]1ccc2cc(c(cc12)Br)F
• Canonical SMILES: Brc1cc2[nH]ccc2cc1F
• InChI: InChI=1S/C8H5BrFN/c9-6-4-8-5(1-2-11-8)3-7(6)10/h1-4,11H
• InChIKey: OIUXEDBYFWPCLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-5-fluoro-1H-indole
• IUPAC Traditional name: 6-bromo-5-fluoro-1H-indole
• Synonyms: 6-Bromo-5-fluoro-1H-indole; 6-Bromo-5-fluoroindole; 6-Bromo-5-fluoroindole; 6-溴-5-氟吲哚

Database IDs

• CAS Number: 259860-08-7
• MDL Number: MFCD10000894
• PubChem SID: 162027553
• PubChem CID: 22262922

CALCULATED PROPERTIES

• Acid pKa: 16.25862
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.9834623
• LogD (pH = 7.4): 2.9834623
• Log P: 2.9834623
• Molar Refractivity: 44.9837 cm^3
• Polarizability: 17.98539 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82-84 °C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-39
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H5BrFN

DETAILS

Sigma Aldrich - 691526

Packaging
1 g in glass bottle
250 mg in glass bottle