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

• ChemBase ID: 87355
• Molecular Formular: C14H8ClNO2
• Molecular Mass: 257.67182
• Monoisotopic Mass: 257.02435618
• SMILES: N1(c2ccc(cc2)Cl)C(=O)c2c(cccc2)C1=O
• Canonical SMILES: O=C1N(c2ccc(cc2)Cl)C(=O)c2c1cccc2
• InChI: InChI=1S/C14H8ClNO2/c15-9-5-7-10(8-6-9)16-13(17)11-3-1-2-4-12(11)14(16)18/h1-8H
• InChIKey: QKHKQJWODBAIMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-(4-chlorophenyl)isoindole-1,3-dione
• Synonyms: N-(4-Chlorophenyl)phthalimide 98%; N-(4-CHLOROPHENYL)PHTHALIMIDE; N-(4-Chlorophenyl)phthalimide; N-(4-氯苯基)邻苯二甲酰亚胺

Database IDs

• CAS Number: 7386-21-2
• MDL Number: MFCD00023048
• Beilstein Number: 189458
• PubChem SID: 162074461
• PubChem CID: 81867

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1791022
• LogD (pH = 7.4): 3.1791022
• Log P: 3.1791022
• Molar Refractivity: 68.7939 cm^3
• Polarizability: 25.96489 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194-196°C; 195-199°C

Safety Information

• Storage Warning: Harmful/Irritant
• RTECS: TI4267000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98+%

DETAILS

MP Biomedicals - 05214232

MP Biomedicals Rare Chemical collection