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

• ChemBase ID: 302452
• Molecular Formular: C12H12BrNO3
• Molecular Mass: 298.13258
• Monoisotopic Mass: 297.00005525
• SMILES: c1ccc2c(c1)C(=O)N(C2=O)OCCCCBr
• Canonical SMILES: BrCCCCON1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C12H12BrNO3/c13-7-3-4-8-17-14-11(15)9-5-1-2-6-10(9)12(14)16/h1-2,5-6H,3-4,7-8H2
• InChIKey: HNQARTGCJCNOSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromobutoxy)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-(4-bromobutoxy)isoindole-1,3-dione
• Synonyms: N-(4-Bromobutoxy)phthalimide; N-(4-溴丁氧基)邻苯二甲酰亚胺

Database IDs

• CAS Number: 5093-32-3
• MDL Number: MFCD00517028
• Beilstein Number: 1533519

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4955096
• LogD (pH = 7.4): 2.4955096
• Log P: 2.4955096
• Molar Refractivity: 67.3985 cm^3
• Polarizability: 25.040447 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70-72°C

Safety Information

• 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+%