7-bromo-4,5-difluoro-1H-indole

• ChemBase ID: 16036
• Molecular Formular: C8H4BrF2N
• Molecular Mass: 232.0248664
• Monoisotopic Mass: 230.94951757
• SMILES: [nH]1ccc2c(c(cc(c12)Br)F)F
• Canonical SMILES: Fc1cc(Br)c2c(c1F)cc[nH]2
• InChI: InChI=1S/C8H4BrF2N/c9-5-3-6(10)7(11)4-1-2-12-8(4)5/h1-3,12H
• InChIKey: PTDVLYWVIHHMMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-4,5-difluoro-1H-indole
• IUPAC Traditional name: 7-bromo-4,5-difluoro-1H-indole
• Synonyms: 7-Bromo-4,5-difluoroindol

Database IDs

• MDL Number: MFCD06656573
• PubChem SID: 160979343
• PubChem CID: 22308781

CALCULATED PROPERTIES

• Acid pKa: 15.484316
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.1261642
• LogD (pH = 7.4): 3.1261642
• Log P: 3.1261642
• Molar Refractivity: 45.2001 cm^3
• Polarizability: 17.828587 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%