5-bromo-3-hydroxy-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 295373
• Molecular Formular: C8H6BrNO2
• Molecular Mass: 228.04274
• Monoisotopic Mass: 226.95819044
• SMILES: c1cc2c(cc1Br)C(C(=O)N2)O
• Canonical SMILES: O=C1Nc2c(C1O)cc(cc2)Br
• InChI: InChI=1S/C8H6BrNO2/c9-4-1-2-6-5(3-4)7(11)8(12)10-6/h1-3,7,11H,(H,10,12)
• InChIKey: MLPDUEVGLOZRJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3-hydroxy-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 5-bromo-3-hydroxy-1,3-dihydroindol-2-one
• Synonyms: 5-Bromo-3-hydroxy-2-indolinone; 5-Bromo-3-hydroxyoxindole; 5-溴-3-羟基-2-吲哚酮

Database IDs

• CAS Number: 99304-37-7
• MDL Number: MFCD00052491
• PubChem SID: 180680904
• PubChem CID: 2804937

CALCULATED PROPERTIES

• Acid pKa: 11.824366
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1256442
• LogD (pH = 7.4): 1.1256284
• Log P: 1.1256443
• Molar Refractivity: 48.5459 cm^3
• Polarizability: 18.04929 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 205°C dec.

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 96%