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

• ChemBase ID: 50696
• Molecular Formular: C8H6BrNO
• Molecular Mass: 212.04334
• Monoisotopic Mass: 210.96327582
• SMILES: N1C(=O)Cc2c1ccc(c2)Br
• Canonical SMILES: O=C1Nc2c(C1)cc(cc2)Br
• InChI: InChI=1S/C8H6BrNO/c9-6-1-2-7-5(3-6)4-8(11)10-7/h1-3H,4H2,(H,10,11)
• InChIKey: VIMNAEVMZXIKFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 5-bromo-1,3-dihydroindol-2-one
• Synonyms: 5-Bromo-1,3-dihydro-2H-indol-2-one; 5-Bromoindolin-2-one; 5-Bromo-1,3-dihydro-2H-indol-2-one; 5-Bromo-2-oxindole; 5-Bromoindolin-2-one; 5-bromo-2,3-dihydro-1H-indol-2-one; 5-Bromooxindole; 5-Bromo-2-oxindole; 5-溴羟基吲哚; 5-溴-2-羟吲哚

Database IDs

• CAS Number: 20870-78-4
• MDL Number: MFCD00456998
• PubChem SID: 162055459; 24881125
• PubChem CID: 611193

CALCULATED PROPERTIES

• Acid pKa: 11.867293
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8408027
• LogD (pH = 7.4): 1.840788
• Log P: 1.8408028
• Molar Refractivity: 47.2077 cm^3
• Polarizability: 17.340172 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214 - 216°C; 216 - 218 °C; 220-224 °C(lit.); 220-224°C; 220-224°CC
• Hydrophobicity(logP): 1.828

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold/Store under Argon; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 36-43
• Safety Statements: 26-36/37; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H317-H319
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: >95%; 95%; 97%; 98%
• Empirical Formula (Hill Notation): C8H6BrNO

DETAILS

Sigma Aldrich - 586552

Packaging
1 g in glass bottle