5-chloro-7-methyl-2,3-dihydro-1H-indole-2,3-dione

• ChemBase ID: 85547
• Molecular Formular: C9H6ClNO2
• Molecular Mass: 195.60244
• Monoisotopic Mass: 195.00870612
• SMILES: N1c2c(cc(cc2C(=O)C1=O)Cl)C
• Canonical SMILES: Clc1cc(C)c2c(c1)C(=O)C(=O)N2
• InChI: InChI=1S/C9H6ClNO2/c1-4-2-5(10)3-6-7(4)11-9(13)8(6)12/h2-3H,1H3,(H,11,12,13)
• InChIKey: LDFQLYHDZZPAGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-7-methyl-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 5-chloro-7-methyl-1H-indole-2,3-dione
• Synonyms: 5-CHLORO-7-METHYL ISATIN; 5-Chloro-7-methylisatin; 5-chloro-7-methylindoline-2,3-dione; 5-氯-7-甲基靛红

Database IDs

• CAS Number: 14389-06-1
• EC Number: 000-000-0
• MDL Number: MFCD00047218
• Beilstein Number: 153061
• PubChem SID: 162072663
• PubChem CID: 366710

CALCULATED PROPERTIES

• Acid pKa: 8.950809
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7188635
• LogD (pH = 7.4): 2.7075694
• Log P: 2.7190096
• Molar Refractivity: 50.321 cm^3
• Polarizability: 18.226395 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 283°C; ca 283°C dec.

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%