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

• ChemBase ID: 9733
• Molecular Formular: C8H4ClNO2
• Molecular Mass: 181.57586
• Monoisotopic Mass: 180.99305605
• SMILES: C1(=O)c2c(NC1=O)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)C(=O)C(=O)N2
• InChI: InChI=1S/C8H4ClNO2/c9-4-1-2-6-5(3-4)7(11)8(12)10-6/h1-3H,(H,10,11,12)
• InChIKey: XHDJYQWGFIBCEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 5-chloro-1H-indole-2,3-dione
• Synonyms: 5-Chloroisatin; 5-Chloroisatin; 5-CHLORO ISATIN; 5-chloroindoline-2,3-dione; 5-Chloroindolin-2,3-dione; 5-Chloro-1H-indole-2,3-dione; 5-chloro-1H-indole-2,3-dione; 5-氯-1H-吲哚-2,3-二酮; 5-氯靛红

Database IDs

• CAS Number: 17630-76-1
• EC Number: 241-614-0
• MDL Number: MFCD00014567
• Beilstein Number: 383759
• PubChem SID: 24848472; 160973040
• PubChem CID: 87203

CALCULATED PROPERTIES

• Acid pKa: 8.912116
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2054286
• LogD (pH = 7.4): 2.1930988
• Log P: 2.2055883
• Molar Refractivity: 45.2798 cm^3
• Polarizability: 16.475355 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 236-238°C; 247 - 249°C; 254-258 °C(lit.); 254-258(dec.)°C; ca 247°C(dec); ca 247°C dec.
• Hydrophobicity(logP): 1.541

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C8H4ClNO2

DETAILS

MP Biomedicals - 05223426

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 140562

Packaging
100 g in glass bottle
25 g in poly bottle