2-bromofuran-3-carbaldehyde

• ChemBase ID: 76018
• Molecular Formular: C5H3BrO2
• Molecular Mass: 174.98012
• Monoisotopic Mass: 173.93164134
• SMILES: o1ccc(c1Br)C=O
• Canonical SMILES: Brc1occc1C=O
• InChI: InChI=1S/C5H3BrO2/c6-5-4(3-7)1-2-8-5/h1-3H
• InChIKey: XITDMCVJWXMMCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromofuran-3-carbaldehyde
• IUPAC Traditional name: 2-bromofuran-3-carbaldehyde
• Synonyms: 2-Bromofuran-3-carboxaldehyde; 2-Bromo-3-furaldehyde 97%

Database IDs

• CAS Number: 223557-24-2
• MDL Number: MFCD09817544
• PubChem SID: 162040936
• PubChem CID: 22503568

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2951018
• LogD (pH = 7.4): 1.2951018
• Log P: 1.2951018
• Molar Refractivity: 32.5602 cm^3
• Polarizability: 12.253533 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful