6-bromo-7-(chloromethyl)-2,3-dihydro-1,4-benzodioxine

• ChemBase ID: 240573
• Molecular Formular: C9H8BrClO2
• Molecular Mass: 263.51562
• Monoisotopic Mass: 261.93961918
• SMILES: c1c2c(cc(c1Br)CCl)OCCO2
• Canonical SMILES: ClCc1cc2OCCOc2cc1Br
• InChI: InChI=1S/C9H8BrClO2/c10-7-4-9-8(3-6(7)5-11)12-1-2-13-9/h3-4H,1-2,5H2
• InChIKey: MPYUWWANTIKFKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-7-(chloromethyl)-2,3-dihydro-1,4-benzodioxine
• IUPAC Traditional name: 6-bromo-7-(chloromethyl)-2,3-dihydro-1,4-benzodioxine
• Synonyms: 6-bromo-7-(chloromethyl)-2,3-dihydro-1,4-benzodioxine

Database IDs

• MDL Number: MFCD06362468
• PubChem SID: 164296483
• PubChem CID: 4868404

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8423731
• LogD (pH = 7.4): 2.8423731
• Log P: 2.8423731
• Molar Refractivity: 54.5051 cm^3
• Polarizability: 21.26032 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 119°C
• Hydrophobicity(logP): 3.562

Product Information

• Purity: 95%