6,7-dichloro-8-(chloromethyl)-2,4-dihydro-1,3-benzodioxine

• ChemBase ID: 86092
• Molecular Formular: C9H7Cl3O2
• Molecular Mass: 253.50968
• Monoisotopic Mass: 251.9511625
• SMILES: O1c2c(c(c(cc2COC1)Cl)Cl)CCl
• Canonical SMILES: ClCc1c2OCOCc2cc(c1Cl)Cl
• InChI: InChI=1S/C9H7Cl3O2/c10-2-6-8(12)7(11)1-5-3-13-4-14-9(5)6/h1H,2-4H2
• InChIKey: CLOQXZUODIZVTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dichloro-8-(chloromethyl)-2,4-dihydro-1,3-benzodioxine
• IUPAC Traditional name: 6,7-dichloro-8-(chloromethyl)-2,4-dihydro-1,3-benzodioxine
• Synonyms: 6,7-dichloro-8-(chloromethyl)-4H-1,3-benzodioxine

Database IDs

• MDL Number: MFCD00277835
• PubChem SID: 162073208
• PubChem CID: 2797566

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4252586
• LogD (pH = 7.4): 3.4252586
• Log P: 3.4252586
• Molar Refractivity: 56.4053 cm^3
• Polarizability: 22.23824 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true