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

• ChemBase ID: 287689
• Molecular Formular: C9H9BrO2
• Molecular Mass: 229.07056
• Monoisotopic Mass: 227.97859153
• SMILES: BrCc1cccc2c1OCCO2
• Canonical SMILES: BrCc1cccc2c1OCCO2
• InChI: InChI=1S/C9H9BrO2/c10-6-7-2-1-3-8-9(7)12-5-4-11-8/h1-3H,4-6H2
• InChIKey: UUZNNLAGACPGPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 214894-89-0
• MDL Number: MFCD05664400
• PubChem SID: 180673220
• PubChem CID: 15380889

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2591157
• LogD (pH = 7.4): 2.2591157
• Log P: 2.2591157
• Molar Refractivity: 49.8658 cm^3
• Polarizability: 19.237709 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%