5,6-dibromo-2H-1,3-benzodioxole

• ChemBase ID: 16033
• Molecular Formular: C7H4Br2O2
• Molecular Mass: 279.91346
• Monoisotopic Mass: 277.85780337
• SMILES: O1COc2c1cc(c(c2)Br)Br
• Canonical SMILES: Brc1cc2OCOc2cc1Br
• InChI: InChI=1S/C7H4Br2O2/c8-4-1-6-7(2-5(4)9)11-3-10-6/h1-2H,3H2
• InChIKey: WPYAICCSYGUFTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dibromo-2H-1,3-benzodioxole
• IUPAC Traditional name: 5,6-dibromo-2H-1,3-benzodioxole
• Synonyms: 5,6-Dibromo-1,3-benzodioxole; 5,6-Dibromo-1,3-benzodioxole; 4,5-Methylenedioxy-1,2-dibromobenzene; 1,2-Dibromo-4,5-(methylenedioxy)benzene; 1,2-二溴-4,5-(亚甲二氧基)苯

Database IDs

• CAS Number: 5279-32-3
• MDL Number: MFCD00094476
• Beilstein Number: 145633
• PubChem SID: 160979340
• PubChem CID: 225814

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1339846
• LogD (pH = 7.4): 3.1339846
• Log P: 3.1339846
• Molar Refractivity: 47.0705 cm^3
• Polarizability: 18.86051 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83-85°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false; 否

Product Information

• Purity: 98%