7-bromo-2,3-dihydro-1H-indole-2,3-dione

• ChemBase ID: 67597
• Molecular Formular: C8H4BrNO2
• Molecular Mass: 226.02686
• Monoisotopic Mass: 224.94254037
• SMILES: N1C(=O)C(=O)c2cccc(c12)Br
• Canonical SMILES: O=C1Nc2c(C1=O)cccc2Br
• InChI: InChI=1S/C8H4BrNO2/c9-5-3-1-2-4-6(5)10-8(12)7(4)11/h1-3H,(H,10,11,12)
• InChIKey: OCVKSIWBTJCXPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 7-bromo-1H-indole-2,3-dione
• Synonyms: 7-Bromo-2,3-dioxoindoline; 7-Bromo-2,3-indolinedione; 7-Bromoindoline-2,3-dione; 7-Bromo-1H-indole-2,3-dione; 7-Bromoisatin 97%; 7-Bromoisatin; 7-Bromo-2,3-dioxoindoline; 7-Bromoindole-1H-2,3-dione; 7-Bromoisatin; 7-Bromo-1H-indole-2,3-dione; 7-溴-2,3-二氧代吲哚啉; 7-溴吲哚-1H-2,3-二酮; 7-溴靛红

Database IDs

• CAS Number: 20780-74-9
• MDL Number: MFCD00774354
• PubChem SID: 24885470; 162033332
• PubChem CID: 2302353

CALCULATED PROPERTIES

• Acid pKa: 8.479688
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.369864
• LogD (pH = 7.4): 2.3373704
• Log P: 2.3702962
• Molar Refractivity: 48.0978 cm^3
• Polarizability: 17.512556 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186 - 188°C; 191-198 °C; 191-198°C; 195-199°C
• Hydrophobicity(logP): 1.691

Safety Information

• Storage Warning: Harmful/Irritant/Corrosive/Light Sensitive/Moisture Sensitive/Keep Cold/Store under Argon; IRRITANT
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41; 36/37/38
• Safety Statements: 26-37; 26-39
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335; H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C8H4BrNO2

DETAILS

Sigma Aldrich - 679127

Packaging
1 g in glass bottle