5-(3-bromophenyl)furan-2-carbaldehyde

• ChemBase ID: 250110
• Molecular Formular: C11H7BrO2
• Molecular Mass: 251.07608
• Monoisotopic Mass: 249.96294146
• SMILES: c1(oc(cc1)C=O)c1cc(Br)ccc1
• Canonical SMILES: O=Cc1ccc(o1)c1cccc(c1)Br
• InChI: InChI=1S/C11H7BrO2/c12-9-3-1-2-8(6-9)11-5-4-10(7-13)14-11/h1-7H
• InChIKey: NUOIWDFBKGEKJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-bromophenyl)furan-2-carbaldehyde
• IUPAC Traditional name: 5-(3-bromophenyl)furan-2-carbaldehyde
• Synonyms: 5-(3-bromophenyl)-2-furaldehyde

Database IDs

• CAS Number: 39868-10-5
• MDL Number: MFCD00581845
• PubChem SID: 164306020
• PubChem CID: 840517

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.081974
• LogD (pH = 7.4): 3.081974
• Log P: 3.081974
• Molar Refractivity: 57.6694 cm^3
• Polarizability: 22.7732 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 3.657

Product Information

• Purity: 95%