5-bromo-7-nitro-2,3-dihydro-1H-indole

• ChemBase ID: 61524
• Molecular Formular: C8H7BrN2O2
• Molecular Mass: 243.05738
• Monoisotopic Mass: 241.96908947
• SMILES: c1(cc(c2c(c1)CCN2)[N+](=O)[O-])Br
• Canonical SMILES: Brc1cc2CCNc2c(c1)[N+](=O)[O-]
• InChI: InChI=1S/C8H7BrN2O2/c9-6-3-5-1-2-10-8(5)7(4-6)11(12)13/h3-4,10H,1-2H2
• InChIKey: VXKXMHDXFLFIFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-7-nitro-2,3-dihydro-1H-indole
• IUPAC Traditional name: 5-bromo-7-nitro-2,3-dihydro-1H-indole
• Synonyms: 5-Bromo-7-nitroindoline; 5-Bromo-7-nitroindoline; 5-溴-7-硝基二氢吲哚

Database IDs

• CAS Number: 80166-90-1
• EC Number: 279-411-4
• MDL Number: MFCD00005708
• Beilstein Number: 1373199
• PubChem SID: 162027265
• PubChem CID: 3018911

CALCULATED PROPERTIES

• Acid pKa: 12.624566
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8446493
• LogD (pH = 7.4): 2.8446493
• Log P: 2.8446493
• Molar Refractivity: 53.5047 cm^3
• Polarizability: 19.201897 Å^3
• Polar Surface Area: 55.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128-133°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 98%