4-(bromomethyl)-2H-1,3-benzodioxole

• ChemBase ID: 289419
• Molecular Formular: C8H7BrO2
• Molecular Mass: 215.04398
• Monoisotopic Mass: 213.96294146
• SMILES: BrCc1c2OCOc2ccc1
• Canonical SMILES: BrCc1cccc2c1OCO2
• InChI: InChI=1S/C8H7BrO2/c9-4-6-2-1-3-7-8(6)11-5-10-7/h1-3H,4-5H2
• InChIKey: NXSORIZRMNGQNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(bromomethyl)-2H-1,3-benzodioxole
• IUPAC Traditional name: 4-(bromomethyl)-2H-1,3-benzodioxole
• Synonyms: 4-(Bromomethyl)benzo[d][1,3]dioxole

Database IDs

• CAS Number: 101417-40-7
• MDL Number: MFCD21604251
• PubChem SID: 180674950
• PubChem CID: 22505967

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3692167
• LogD (pH = 7.4): 2.3692167
• Log P: 2.3692167
• Molar Refractivity: 44.6753 cm^3
• Polarizability: 17.43012 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%