5-bromo-7-nitro-1H-indole

• ChemBase ID: 61527
• Molecular Formular: C8H5BrN2O2
• Molecular Mass: 241.0415
• Monoisotopic Mass: 239.95343941
• SMILES: c1(cc(c2c(c1)cc[nH]2)[N+](=O)[O-])Br
• Canonical SMILES: Brc1cc2cc[nH]c2c(c1)[N+](=O)[O-]
• InChI: InChI=1S/C8H5BrN2O2/c9-6-3-5-1-2-10-8(5)7(4-6)11(12)13/h1-4,10H
• InChIKey: WERRDKWLHFDNTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-7-nitro-1H-indole
• IUPAC Traditional name: 5-bromo-7-nitro-1H-indole
• Synonyms: 5-Bromo-7-nitro-1H-indole; 5-Bromo-7-nitroindole; 5-溴-7-硝基吲哚

Database IDs

• CAS Number: 165669-16-9
• EC Number: 000-000-0
• MDL Number: MFCD00619260
• Beilstein Number: 8139934
• PubChem SID: 162027268
• PubChem CID: 816685

CALCULATED PROPERTIES

• Acid pKa: 14.353996
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7807446
• LogD (pH = 7.4): 2.7807446
• Log P: 2.7807446
• Molar Refractivity: 51.0878 cm^3
• Polarizability: 20.233934 Å^3
• Polar Surface Area: 58.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211-214°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• 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: 98%; 99%