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

• ChemBase ID: 8866
• Molecular Formular: C12H12BrNO2
• Molecular Mass: 282.13318
• Monoisotopic Mass: 281.00514063
• SMILES: c12c(cccc1)C(=O)N(C2=O)CCCCBr
• Canonical SMILES: BrCCCCN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C12H12BrNO2/c13-7-3-4-8-14-11(15)9-5-1-2-6-10(9)12(14)16/h1-2,5-6H,3-4,7-8H2
• InChIKey: UXFWTIGUWHJKDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromobutyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: N-(4-bromobutyl)phthalimide
• Synonyms: N-(4-Bromobutyl)phthalimide; 2-(4-Bromobut-1-yl)-1H-isoindole-1,3(2H)-dione; 2-(4-Bromobut-1-yl)isoindolin-1,3-dione; N-(4-Bromobut-1-yl)phthalimide; N-(4-Bromobutyl)phthalimide; 2-(4-Bromobutyl)isoindoline-1,3-dione; N-(4-溴丁基)邻苯二甲酰亚胺

Database IDs

• CAS Number: 5394-18-3
• EC Number: 226-401-2
• MDL Number: MFCD00005905
• Beilstein Number: 164119
• PubChem SID: 24850138; 160972173; 24846427
• PubChem CID: 93575

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3444066
• LogD (pH = 7.4): 2.3444066
• Log P: 2.3444066
• Molar Refractivity: 66.0483 cm^3
• Polarizability: 24.275032 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76-80 °C; 76-80 °C(lit.); 76-80°C; 77-81°C; 80-82°C
• Boiling Point: 165-170°C/1mm

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (GC); 95%; 96%; 98%
• Grade: purum
• Empirical Formula (Hill Notation): C12H12BrNO2

DETAILS

MP Biomedicals - 02154871

Purity: 95% Crystalline.

Sigma Aldrich - 100919

Packaging
10 g in glass bottle