4-bromo-6-(chloromethyl)-2H-1,3-benzodioxole

• ChemBase ID: 263110
• Molecular Formular: C8H6BrClO2
• Molecular Mass: 249.48904
• Monoisotopic Mass: 247.92396911
• SMILES: c12c(OCO2)cc(cc1Br)CCl
• Canonical SMILES: ClCc1cc(Br)c2c(c1)OCO2
• InChI: InChI=1S/C8H6BrClO2/c9-6-1-5(3-10)2-7-8(6)12-4-11-7/h1-2H,3-4H2
• InChIKey: SJBPZFVJNASLBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-6-(chloromethyl)-2H-1,3-benzodioxole
• IUPAC Traditional name: 4-bromo-6-(chloromethyl)-2H-1,3-benzodioxole
• Synonyms: 4-bromo-6-(chloromethyl)-2H-1,3-benzodioxole

Database IDs

• MDL Number: MFCD11182162
• PubChem SID: 164319020
• PubChem CID: 43143864

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9524739
• LogD (pH = 7.4): 2.9524739
• Log P: 2.9524739
• Molar Refractivity: 49.3146 cm^3
• Polarizability: 19.4665 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100 - 102°C
• Hydrophobicity(logP): 3.603

Product Information

• Purity: 95%