5-(4-bromophenyl)furan-2-carbaldehyde

• ChemBase ID: 28201
• Molecular Formular: C11H7BrO2
• Molecular Mass: 251.07608
• Monoisotopic Mass: 249.96294146
• SMILES: c1(oc(cc1)C=O)c1ccc(cc1)Br
• Canonical SMILES: O=Cc1ccc(o1)c1ccc(cc1)Br
• InChI: InChI=1S/C11H7BrO2/c12-9-3-1-8(2-4-9)11-6-5-10(7-13)14-11/h1-7H
• InChIKey: QRTAOOSYSVHQGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-bromophenyl)furan-2-carbaldehyde
• IUPAC Traditional name: 5-(4-bromophenyl)furan-2-carbaldehyde
• Synonyms: 5-(4-bromophenyl)furan-2-carbaldehyde; 5-(4-Bromophenyl)-2-furancarboxaldehyde; 5-(4-Bromophenyl)furfural; 5-(4-Bromophenyl)-2-furaldehyde; 5-(4-Bromophenyl)furfural,5-(4-Bromophenyl)-2-furaldehyde; 5-(4-Bromophenyl)furan-2-carboxaldehyde 98%; 5-(4-溴苯基)-2-呋喃甲醛; 5-(4-溴苯基)糠醛

Database IDs

• CAS Number: 20005-42-9
• MDL Number: MFCD00239387
• PubChem SID: 24867312; 160991508
• PubChem CID: 619577

CALCULATED PROPERTIES

• Polarizability: 22.772419 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• 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

PROPERTIES

Physical Property

• Melting Point: 152-155 °C(lit.); 152-155°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H7BrO2

DETAILS

Sigma Aldrich - 436925

Packaging
1, 5 g in glass bottle