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

• ChemBase ID: 263808
• Molecular Formular: C9H9ClO2
• Molecular Mass: 184.61956
• Monoisotopic Mass: 184.02910721
• SMILES: c12c(CCl)cccc1OCCO2
• Canonical SMILES: ClCc1cccc2c1OCCO2
• InChI: InChI=1S/C9H9ClO2/c10-6-7-2-1-3-8-9(7)12-5-4-11-8/h1-3H,4-6H2
• InChIKey: ROFHTLXQUSTDLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-2,3-dihydro-1,4-benzodioxine
• IUPAC Traditional name: 5-(chloromethyl)-2,3-dihydro-1,4-benzodioxine
• Synonyms: 5-(chloromethyl)-2,3-dihydro-1,4-benzodioxine

Database IDs

• MDL Number: MFCD12090271
• PubChem SID: 164319718
• PubChem CID: 22418862

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: 18.317001 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%