5-bromo-7-fluoro-1H-indole

• ChemBase ID: 12431
• Molecular Formular: C8H5BrFN
• Molecular Mass: 214.0344032
• Monoisotopic Mass: 212.95893939
• SMILES: [nH]1ccc2cc(cc(c12)F)Br
• Canonical SMILES: Brc1cc(F)c2c(c1)cc[nH]2
• InChI: InChI=1S/C8H5BrFN/c9-6-3-5-1-2-11-8(5)7(10)4-6/h1-4,11H
• InChIKey: TZRRRWOVYVGRSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-7-fluoro-1H-indole
• IUPAC Traditional name: 5-bromo-7-fluoro-1H-indole
• Synonyms: 5-Bromo-7-fluoroindole; 5-Bromo-7-fluoro-1H-indole; 5-Bromo-7-fluoroindole; 5-溴-7-氟吲哚

Database IDs

• CAS Number: 883500-73-0
• MDL Number: MFCD04037876
• PubChem SID: 160975738
• PubChem CID: 3534880

CALCULATED PROPERTIES

• Acid pKa: 14.6862755
• 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: 17.98445 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 24-25°C
• Flash Point: 110°C

Safety Information

• Storage Warning: Air Sensitive; IRRITANT; Irritant/Light Sensitive/Keep Cold/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%