2-(6-bromohexyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 8888
• Molecular Formular: C14H16BrNO2
• Molecular Mass: 310.18634
• Monoisotopic Mass: 309.03644076
• SMILES: c1ccc2c(c1)C(=O)N(C2=O)CCCCCCBr
• Canonical SMILES: BrCCCCCCN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C14H16BrNO2/c15-9-5-1-2-6-10-16-13(17)11-7-3-4-8-12(11)14(16)18/h3-4,7-8H,1-2,5-6,9-10H2
• InChIKey: OAZFTIPKNPTDIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-bromohexyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-(6-bromohexyl)isoindole-1,3-dione
• Synonyms: N-(6-Bromohexyl)phthalimide; 2-(6-Bromohex-1-yl)-1H-isoindole-1,3(2H)-dione; 2-(6-Bromohex-1-yl)isoindolin-1,3-dione; 2-(6-Bromohex-1-yl)-1,3-dioxoisoindoline; N-(6-Bromohex-1-yl)phthalimide; 2-(6-Bromohexyl)isoindoline-1,3-dione; 6-(N-Phthalimido)hexyl bromide; N-(6-Bromohexyl)phthalimide; 2-(6-bromohexyl)-1H-isoindole-1,3(2H)-dione; N-(6-溴己基)邻苯二甲酰亚胺

Database IDs

• CAS Number: 24566-79-8
• MDL Number: MFCD00023098
• Beilstein Number: 186875
• PubChem SID: 160972195
• PubChem CID: 141120

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2335439
• LogD (pH = 7.4): 3.2335439
• Log P: 3.2335439
• Molar Refractivity: 75.2503 cm^3
• Polarizability: 27.904493 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54-60°C; 54-60°C; 55-57°C
• Boiling Point: 186-188°C/0.4mm; 186-188°C/0.4mm
• Hydrophobicity(logP): 4.012

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive
• TSCA Listed: false; 否

Product Information

• Purity: 95%; 95+%; 97%; 98%