5-bromofuran-2-carbaldehyde

• ChemBase ID: 24622
• Molecular Formular: C5H3BrO2
• Molecular Mass: 174.98012
• Monoisotopic Mass: 173.93164134
• SMILES: c1(oc(cc1)C=O)Br
• Canonical SMILES: Brc1ccc(o1)C=O
• InChI: InChI=1S/C5H3BrO2/c6-5-2-1-4(3-7)8-5/h1-3H
• InChIKey: WJTFHWXMITZNHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromofuran-2-carbaldehyde
• IUPAC Traditional name: 5-bromofuran-2-carbaldehyde
• Synonyms: 5-Bromofuran-2-carboxaldehyde; 5-Bromo-2-furfural; 5-Bromofuran-2-carbaldehyde; 5-Bromo-2-furaldehyde; 5-Bromo-2-furaldehyde; 5-Bromofurfural; 5-溴-2-呋喃甲醛; 5-溴-2-糠醛

Database IDs

• CAS Number: 1899-24-7
• EC Number: 000-000-0
• MDL Number: MFCD00159501
• Beilstein Number: 108403
• PubChem SID: 160987929; 24867161
• PubChem CID: 600328

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2151029
• LogD (pH = 7.4): 1.2151029
• Log P: 1.2151029
• Molar Refractivity: 32.4377 cm^3
• Polarizability: 12.253852 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80-85°C; 82-85 °C(lit.); 82-85°C
• Boiling Point: 112 °C/16 mmHg(lit.); 112°C/16mm; 112°C/6mm

Safety Information

• Storage Warning: Air Sensitive; Harmful; IRRITANT
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38; 22-36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ~98%; 97%; 98%; 98%, stab. with 2% ethanol
• Empirical Formula (Hill Notation): C5H3BrO2

DETAILS

MP Biomedicals - 02198988

Purity: ∼98%

Sigma Aldrich - 433985

Packaging
1, 10 g in glass bottle