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

• ChemBase ID: 232505
• Molecular Formular: C15H12ClFO2
• Molecular Mass: 278.7059832
• Monoisotopic Mass: 278.05098552
• SMILES: O1c2c(COC1c1ccccc1)cc(cc2CCl)F
• Canonical SMILES: ClCc1cc(F)cc2c1OC(OC2)c1ccccc1
• InChI: InChI=1S/C15H12ClFO2/c16-8-11-6-13(17)7-12-9-18-15(19-14(11)12)10-4-2-1-3-5-10/h1-7,15H,8-9H2
• InChIKey: BBKOMRVUJRZUOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(chloromethyl)-6-fluoro-2-phenyl-2,4-dihydro-1,3-benzodioxine
• IUPAC Traditional name: 8-(chloromethyl)-6-fluoro-2-phenyl-2,4-dihydro-1,3-benzodioxine
• Synonyms: 8-(chloromethyl)-6-fluoro-2-phenyl-4H-1,3-benzodioxine

Database IDs

• MDL Number: MFCD04624266
• PubChem SID: 164288415
• PubChem CID: 3795473

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.300122
• LogD (pH = 7.4): 4.300122
• Log P: 4.300122
• Molar Refractivity: 71.5528 cm^3
• Polarizability: 27.570696 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62 - 64°C
• Hydrophobicity(logP): 3.65

Product Information

• Purity: 95%