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

• ChemBase ID: 252280
• Molecular Formular: C15H12Cl2O2
• Molecular Mass: 295.16058
• Monoisotopic Mass: 294.02143498
• SMILES: O1c2c(COC1c1ccccc1)cc(cc2CCl)Cl
• Canonical SMILES: ClCc1cc(Cl)cc2c1OC(OC2)c1ccccc1
• InChI: InChI=1S/C15H12Cl2O2/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: LTQPRHNCZQSHRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 92436-45-8
• MDL Number: MFCD08444257
• PubChem SID: 164308190
• PubChem CID: 16227144

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.761464
• LogD (pH = 7.4): 4.761464
• Log P: 4.761464
• Molar Refractivity: 76.1412 cm^3
• Polarizability: 29.760094 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): 4.22

Product Information

• Purity: 95%