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

• ChemBase ID: 69654
• Molecular Formular: C8H4BrNO2
• Molecular Mass: 226.02686
• Monoisotopic Mass: 224.94254037
• SMILES: N1C(=O)C(=O)c2cc(ccc12)Br
• Canonical SMILES: Brc1ccc2c(c1)C(=O)C(=O)N2
• InChI: InChI=1S/C8H4BrNO2/c9-4-1-2-6-5(3-4)7(11)8(12)10-6/h1-3H,(H,10,11,12)
• InChIKey: MBVCESWADCIXJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 5-bromoisatin
• Synonyms: 5-Bromoisatin; 5-Bromo-indole-2,3-dione; 5-bromo-Isatin; 5-Bromo-1H-indole-2,3-dione; 5-Bromo-2,3-indolinedione; 5-Bromoindole-2,3-dione; NSC 4980; 5-Bromoisatin; 5-Bromoindoline-2,3-dione; 5-Bromoisatin; 5-bromo-1H-indole-2,3-dione; 5-溴靛红

Database IDs

• CAS Number: 87-48-9
• EC Number: 201-747-7
• MDL Number: MFCD00005719; MFCD00149345
• Beilstein Number: 383760
• PubChem SID: 24871320; 162035380
• PubChem CID: 6889

CALCULATED PROPERTIES

• Acid pKa: 8.905185
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3701339
• LogD (pH = 7.4): 2.3576088
• Log P: 2.3702962
• Molar Refractivity: 48.0978 cm^3
• Polarizability: 17.508156 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 247 - 252°C; 247-252 °C(lit.); 247-252°C; ca 250°C dec.
• Hydrophobicity(logP): 1.691

Safety Information

• Storage Condition: 0°C
• Storage Warning: IRRITANT; Irritant
• RTECS: NL7875000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 37/38-41; R:36
• Safety Statements: 26-36/39; 26-37/39; S:26
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335; H318-H315-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, Gloves

Product Information

• Purity: 90%; 90+%; 95%; 95+%; 97%
• Grade: technical grade
• Impurities: <10% isatin
• Empirical Formula (Hill Notation): C8H4BrNO2

DETAILS

MP Biomedicals - 05205363

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02154881

Crystalline

Sigma Aldrich - 124079

Other Notes
Contains isatin

Sigma Aldrich - 476994

Packaging
5, 25 g in glass bottle

Toronto Research Chemicals - B684640

Indole derivative