2-(2-bromoethyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 69449
• Molecular Formular: C10H8BrNO2
• Molecular Mass: 254.08002
• Monoisotopic Mass: 252.9738405
• SMILES: C1(=O)c2c(C(=O)N1CCBr)cccc2
• Canonical SMILES: BrCCN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C10H8BrNO2/c11-5-6-12-9(13)7-3-1-2-4-8(7)10(12)14/h1-4H,5-6H2
• InChIKey: CHZXTOCAICMPQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-bromoethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: N-(2-bromoethyl)phthalimide
• Synonyms: 2-(2-bromoethyl)isoindoline-1,3-dione; N-(2-Bromoethyl)phthalimide; N-(2-Bromoethyl)phthalimide; β-BROMOETHYLPHTHALIMIDE; N-(2-溴乙基)邻苯二甲酰亚胺

Database IDs

• CAS Number: 574-98-1
• EC Number: 209-379-9
• MDL Number: MFCD00005902
• Beilstein Number: 148736
• PubChem SID: 162035175; 24891924; 24849948
• PubChem CID: 11325

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7670842
• LogD (pH = 7.4): 1.7670842
• Log P: 1.7670842
• Molar Refractivity: 56.5383 cm^3
• Polarizability: 20.662611 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80-83 °C(lit.); 80-84°C; 80-85 °C

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false; 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥90% (HPLC); 95%; 95+%; 98%; 98+%
• Grade: technical
• Empirical Formula (Hill Notation): C10H8BrNO2

DETAILS

MP Biomedicals - 05205375

MP Biomedicals Rare Chemical collection

Sigma Aldrich - B66302

Packaging
25, 100 g in glass bottle

Sigma Aldrich - 16170

Other Notes
Building block employed for the synthesis of protected ethylenediamines from amines1,2,3