6-bromo-8-(chloromethyl)-2-phenyl-2,4-dihydro-1,3-benzodioxine

• ChemBase ID: 232282
• Molecular Formular: C15H12BrClO2
• Molecular Mass: 339.61158
• Monoisotopic Mass: 337.9709193
• SMILES: O1c2c(COC1c1ccccc1)cc(cc2CCl)Br
• Canonical SMILES: ClCc1cc(Br)cc2c1OC(OC2)c1ccccc1
• InChI: InChI=1S/C15H12BrClO2/c16-13-6-11(8-17)14-12(7-13)9-18-15(19-14)10-4-2-1-3-5-10/h1-7,15H,8-9H2
• InChIKey: TULUXDVSSAUPNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-8-(chloromethyl)-2-phenyl-2,4-dihydro-1,3-benzodioxine
• IUPAC Traditional name: 6-bromo-8-(chloromethyl)-2-phenyl-2,4-dihydro-1,3-benzodioxine
• Synonyms: 6-Bromo-8-chloromethyl-2-phenyl-4H-benzo[1,3]dioxine

Database IDs

• MDL Number: MFCD04621515
• PubChem SID: 164288192
• PubChem CID: 4339822

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.9261723
• LogD (pH = 7.4): 4.9261723
• Log P: 4.9261723
• Molar Refractivity: 78.9592 cm^3
• Polarizability: 30.676168 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 4.37

Product Information

• Purity: 95%