7-bromo-2H-1,3-benzodioxole-5-carbaldehyde

• ChemBase ID: 114875
• Molecular Formular: C8H5BrO3
• Molecular Mass: 229.0275
• Monoisotopic Mass: 227.94220602
• SMILES: c12c(OCO2)cc(cc1Br)C=O
• Canonical SMILES: O=Cc1cc(Br)c2c(c1)OCO2
• InChI: InChI=1S/C8H5BrO3/c9-6-1-5(3-10)2-7-8(6)12-4-11-7/h1-3H,4H2
• InChIKey: LFWAGNRBILVLBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-2H-1,3-benzodioxole-5-carbaldehyde
• IUPAC Traditional name: 7-bromo-2H-1,3-benzodioxole-5-carbaldehyde
• Synonyms: 7-Bromo-benzo[1,3]dioxole-5-carbaldehyde

Database IDs

• CAS Number: 19522-96-4
• MDL Number: MFCD00128258
• PubChem SID: 162101273
• PubChem CID: 2320243

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0777342
• LogD (pH = 7.4): 2.0777342
• Log P: 2.0777342
• Molar Refractivity: 46.0317 cm^3
• Polarizability: 17.70029 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 119°C
• Partition Coefficient: 2.371
• Hydrophobicity(logP): 2.236

Product Information

• Purity: 95%; 95+%