3-bromofuran-2-carbaldehyde

• ChemBase ID: 87625
• Molecular Formular: C5H3BrO2
• Molecular Mass: 174.98012
• Monoisotopic Mass: 173.93164134
• SMILES: o1c(c(cc1)Br)C=O
• Canonical SMILES: O=Cc1occc1Br
• InChI: InChI=1S/C5H3BrO2/c6-4-1-2-8-5(4)3-7/h1-3H
• InChIKey: KSAVZSUPQGDMRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromofuran-2-carbaldehyde
• IUPAC Traditional name: 3-bromofuran-2-carbaldehyde
• Synonyms: 3-Bromo-2-formylfuran; 3-Bromofuran-2-carboxaldehyde; 3-Bromo-2-furaldehyde 98%; 3-bromofuran-2-carbaldehyde; 3-BROMO-2-FORMYLFURAN

Database IDs

• CAS Number: 14757-78-9
• MDL Number: MFCD07368224
• PubChem SID: 162074665
• PubChem CID: 3367271

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5147474
• LogD (pH = 7.4): 1.5147474
• Log P: 1.5147474
• Molar Refractivity: 32.6557 cm^3
• Polarizability: 12.19911 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.657

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 95%; 98%