1-(5-bromo-7-nitro-2,3-dihydro-1H-indol-1-yl)ethan-1-one

• ChemBase ID: 130658
• Molecular Formular: C10H9BrN2O3
• Molecular Mass: 285.09406
• Monoisotopic Mass: 283.97965416
• SMILES: CC(=O)N1CCc2c1c(cc(c2)Br)[N+](=O)[O-]
• Canonical SMILES: Brc1cc2CCN(c2c(c1)[N+](=O)[O-])C(=O)C
• InChI: InChI=1S/C10H9BrN2O3/c1-6(14)12-3-2-7-4-8(11)5-9(10(7)12)13(15)16/h4-5H,2-3H2,1H3
• InChIKey: RCELVCGNAKOBPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-bromo-7-nitro-2,3-dihydro-1H-indol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(5-bromo-7-nitro-2,3-dihydroindol-1-yl)ethanone
• Synonyms: 1-Acetyl-5-bromo-7-nitroindoline; 1-乙酰-5-溴-7-硝基吲哚啉

Database IDs

• CAS Number: 62368-07-4
• EC Number: 000-000-0
• MDL Number: MFCD00056018
• Beilstein Number: 237670
• PubChem SID: 162224936; 24891070
• PubChem CID: 2729243

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8236476
• LogD (pH = 7.4): 1.8236476
• Log P: 1.8236476
• Molar Refractivity: 61.2898 cm^3
• Polarizability: 23.039965 Å^3
• Polar Surface Area: 63.45 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196-198°C

Safety Information

• European Hazard Symbols: X
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301; H319
• GHS Precautionary statements: P264-P270-P301+P310-P321-P405-P501A; P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98%; 98%