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

• ChemBase ID: 242050
• Molecular Formular: C8H6BrClO2
• Molecular Mass: 249.48904
• Monoisotopic Mass: 247.92396911
• SMILES: c1c2c(cc(c1Br)CCl)OCO2
• Canonical SMILES: ClCc1cc2OCOc2cc1Br
• InChI: InChI=1S/C8H6BrClO2/c9-6-2-8-7(11-4-12-8)1-5(6)3-10/h1-2H,3-4H2
• InChIKey: UOZXZWOFQWKKEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-6-(chloromethyl)-2H-1,3-benzodioxole
• IUPAC Traditional name: 5-bromo-6-(chloromethyl)-2H-1,3-benzodioxole
• Synonyms: 5-bromo-6-(chloromethyl)-1,3-benzodioxole

Database IDs

• CAS Number: 64603-67-4
• MDL Number: MFCD06368742
• PubChem SID: 164297960
• PubChem CID: 2446545

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: 19.460327 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63 - 65°C
• Hydrophobicity(logP): 3.203

Product Information

• Purity: 95%