4-bromofuran-2-carbaldehyde

• ChemBase ID: 87626
• Molecular Formular: C5H3BrO2
• Molecular Mass: 174.98012
• Monoisotopic Mass: 173.93164134
• SMILES: o1c(cc(c1)Br)C=O
• Canonical SMILES: Brc1cc(oc1)C=O
• InChI: InChI=1S/C5H3BrO2/c6-4-1-5(2-7)8-3-4/h1-3H
• InChIKey: MRGBBKQOSUHKPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromofuran-2-carbaldehyde
• IUPAC Traditional name: 4-bromofuran-2-carbaldehyde
• Synonyms: 4-Bromofuran-2-carboxaldehyde; 4-Bromo-2-formylfuran; 4-Bromofurfural; 4-Bromo-2-furaldehyde; 4-bromofuran-2-carbaldehyde; 4-Bromo-2-furaldehyde; 4-溴-2-糠醛; 4-溴-2-糠醛; 4-溴-2-呋喃甲醛

Database IDs

• CAS Number: 21921-76-6
• MDL Number: MFCD00671504
• PubChem SID: 162074666; 24884809
• PubChem CID: 2757010

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: 12.196897 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54-58 °C; 54-58°C; 54-58°C; 55 - 57°C
• Flash Point: >110 °C; >110°C; >230 °F
• Hydrophobicity(logP): 1.657

Safety Information

• Storage Warning: Air & Light Sensitive; Harmful/Irritant/Air Sensitive/Keep Cold/Store under Argon
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38; 22-36/37/38-43
• Safety Statements: 26-28-36/37/39; 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H311-H332-H315-H319-H335; H302-H315-H317-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P301+P310-P305+P351+P338-P361-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C5H3BrO2

DETAILS

Sigma Aldrich - 666599

Application
Building block for the synthesis of furanyl cyclobutenediones, potent G-protein coupled receptor antagonists.1
Packaging
1 g in glass bottle
250 mg in glass bottle