4-bromo-2H-1,3-benzodioxole

• ChemBase ID: 70892
• Molecular Formular: C7H5BrO2
• Molecular Mass: 201.0174
• Monoisotopic Mass: 199.9472914
• SMILES: O1COc2c1cccc2Br
• Canonical SMILES: Brc1cccc2c1OCO2
• InChI: InChI=1S/C7H5BrO2/c8-5-2-1-3-6-7(5)10-4-9-6/h1-3H,4H2
• InChIKey: VZPMQHSDFWAZHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2H-1,3-benzodioxole
• IUPAC Traditional name: 4-bromo-2H-1,3-benzodioxole
• Synonyms: 4-Bromo-1,3-benzodioxole; 3-Bromo-1,2-(methylenedioxy)benzene

Database IDs

• CAS Number: 6698-13-1
• MDL Number: MFCD02681890
• PubChem SID: 162036600
• PubChem CID: 2776189

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.365232
• LogD (pH = 7.4): 2.365232
• Log P: 2.365232
• Molar Refractivity: 39.4477 cm^3
• Polarizability: 15.727809 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 82-83°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%