2-bromo-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 109358
• Molecular Formular: C8H4BrNO2
• Molecular Mass: 226.02686
• Monoisotopic Mass: 224.94254037
• SMILES: BrN1C(=O)c2ccccc2C1=O
• Canonical SMILES: BrN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C8H4BrNO2/c9-10-7(11)5-3-1-2-4-6(5)8(10)12/h1-4H
• InChIKey: MARXMDRWROUXMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-bromoisoindole-1,3-dione
• Synonyms: N-(p-BROMOPHENYL)PHTHALIMIDE; N-Bromophthalimide; N-溴酞亚胺; N-溴邻苯二甲酰亚胺

Database IDs

• CAS Number: 2439-85-2
• EC Number: 219-467-9
• MDL Number: MFCD00005888
• Beilstein Number: 131211
• PubChem SID: 162094801; 24855777
• PubChem CID: 75542

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6056904
• LogD (pH = 7.4): 1.6056904
• Log P: 1.6056904
• Molar Refractivity: 47.25 cm^3
• Polarizability: 17.124023 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194-198 °C(lit.); 194-198°C; 199-203 °C; 204-208°C

Safety Information

• Storage Warning: Moisture & Light Sensitive
• European Hazard Symbols: Toxic (T); Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; R:25
• Safety Statements: 26-37; 26-37/39; S:28-36/37/39-45-53
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥90% (AT); 95%; 98+%
• Grade: technical
• Empirical Formula (Hill Notation): C8H4BrNO2

DETAILS

MP Biomedicals - 05210767

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 260908

Packaging
25 g in glass bottle

REFERENCES

• Brominating agent comparable to N-Bromosuccinimide, A15922.