7-bromo-2,4-dihydro-1,3-benzodioxine

• ChemBase ID: 92523
• Molecular Formular: C8H7BrO2
• Molecular Mass: 215.04398
• Monoisotopic Mass: 213.96294146
• SMILES: O1c2c(ccc(c2)Br)COC1
• Canonical SMILES: Brc1ccc2c(c1)OCOC2
• InChI: InChI=1S/C8H7BrO2/c9-7-2-1-6-4-10-5-11-8(6)3-7/h1-3H,4-5H2
• InChIKey: QUGBTFFUNSJJFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-2,4-dihydro-1,3-benzodioxine
• IUPAC Traditional name: 7-bromo-2,4-dihydro-1,3-benzodioxine
• Synonyms: 7-bromo-4H-1,3-benzodioxine; 7-Bromo-4H-1,3-benzodioxine 95%

Database IDs

• CAS Number: 499770-95-5
• MDL Number: MFCD05664646
• PubChem SID: 162079221
• PubChem CID: 7537462

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.39868
• LogD (pH = 7.4): 2.39868
• Log P: 2.39868
• Molar Refractivity: 44.5516 cm^3
• Polarizability: 17.529728 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49-51°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%