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

• ChemBase ID: 263796
• Molecular Formular: C9H9ClO2
• Molecular Mass: 184.61956
• Monoisotopic Mass: 184.02910721
• SMILES: c12c(OCCO1)ccc(c2)CCl
• Canonical SMILES: ClCc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C9H9ClO2/c10-6-7-1-2-8-9(5-7)12-4-3-11-8/h1-2,5H,3-4,6H2
• InChIKey: HARUWJZORCBAAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04362149
• PubChem SID: 164319706
• PubChem CID: 5230287

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0736203
• LogD (pH = 7.4): 2.0736203
• Log P: 2.0736203
• Molar Refractivity: 46.8823 cm^3
• Polarizability: 18.316744 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.628

Product Information

• Purity: 95%