7-(chloromethyl)-3,4-dihydro-2H-1,5-benzodioxepine

• ChemBase ID: 80624
• Molecular Formular: C10H11ClO2
• Molecular Mass: 198.64614
• Monoisotopic Mass: 198.04475727
• SMILES: O1c2c(ccc(c2)CCl)OCCC1
• Canonical SMILES: ClCc1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C10H11ClO2/c11-7-8-2-3-9-10(6-8)13-5-1-4-12-9/h2-3,6H,1,4-5,7H2
• InChIKey: PXZCFOABYOEFPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(chloromethyl)-3,4-dihydro-2H-1,5-benzodioxepine
• IUPAC Traditional name: 7-(chloromethyl)-3,4-dihydro-2H-1,5-benzodioxepine
• Synonyms: 7-(Chloromethyl)-3,4-dihydro-2H-1,5-benzodioxepine; 7-(Chloromethyl)-3,4-dihydro-2H-benzo[b][1,4]dioxepine

Database IDs

• CAS Number: 67869-70-9
• MDL Number: MFCD03011383
• PubChem SID: 162067744
• PubChem CID: 2776399

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1335802
• LogD (pH = 7.4): 2.1335802
• Log P: 2.1335802
• Molar Refractivity: 51.7477 cm^3
• Polarizability: 20.149887 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.787

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95%; 95+%; 97%