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

• ChemBase ID: 92932
• Molecular Formular: C8H4INO2
• Molecular Mass: 273.02733
• Monoisotopic Mass: 272.92867637
• SMILES: N1C(=O)C(=O)c2c1ccc(c2)I
• Canonical SMILES: Ic1ccc2c(c1)C(=O)C(=O)N2
• InChI: InChI=1S/C8H4INO2/c9-4-1-2-6-5(3-4)7(11)8(12)10-6/h1-3H,(H,10,11,12)
• InChIKey: OEUGDMOJQQLVAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-iodo-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 5-iodo-1H-indole-2,3-dione
• Synonyms: 5-Iodoisatin; 5-Iodoindolin-2,3-dione; 5-Iodo-1H-indole-2,3-dione; 5-Iodoisatin 98%; 5-碘靛红

Database IDs

• CAS Number: 20780-76-1
• EC Number: 244-035-1
• MDL Number: MFCD00016899
• Beilstein Number: 131248
• PubChem SID: 162079630; 24848473
• PubChem CID: 88695

CALCULATED PROPERTIES

• Acid pKa: 8.9063635
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5303261
• LogD (pH = 7.4): 2.5178347
• Log P: 2.530488
• Molar Refractivity: 53.8375 cm^3
• Polarizability: 19.881617 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 276-280 °C(lit.); 276-280°C; ca 276°C dec.

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Moisture Sensitive/Store under Argon; Light Sensitive
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38-43
• Safety Statements: 26-36
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H317-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Grade: technical grade
• Empirical Formula (Hill Notation): C8H4INO2

DETAILS

Sigma Aldrich - 140589

Packaging
5, 25 g in glass bottle