2-(4-chlorophenyl)-2,3-dihydro-1H-indene-1,3-dione

• ChemBase ID: 73931
• Molecular Formular: C15H9ClO2
• Molecular Mass: 256.68376
• Monoisotopic Mass: 256.02910721
• SMILES: O=C1c2c(cccc2)C(=O)C1c1ccc(cc1)Cl
• Canonical SMILES: O=C1C(c2ccc(cc2)Cl)C(=O)c2c1cccc2
• InChI: InChI=1S/C15H9ClO2/c16-10-7-5-9(6-8-10)13-14(17)11-3-1-2-4-12(11)15(13)18/h1-8,13H
• InChIKey: NJDUWAXIURWWLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-2,3-dihydro-1H-indene-1,3-dione
• IUPAC Traditional name: clorindione
• Synonyms: 2-(4'-Chloropheny)lindan-1,3-dione; 2-(4-Chlorophenyl)-1,3-indanedione; 2-(4-氯苯基)茚满-1,3-二酮

Database IDs

• CAS Number: 1146-99-2
• EC Number: 214-553-2
• MDL Number: MFCD00239203
• PubChem SID: 162038850
• PubChem CID: 70846

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 2.3594756
• Acid pKa: 4.4046597
• H Acceptors: 2
• LogD (pH = 7.4): 0.7001288
• Log P: 3.4849498
• Molar Refractivity: 70.0383 cm^3
• Polarizability: 26.679659 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142-144°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: X
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%