5-bromofuran-2-carboxylic acid

• ChemBase ID: 21699
• Molecular Formular: C5H3BrO3
• Molecular Mass: 190.97952
• Monoisotopic Mass: 189.92655596
• SMILES: c1(oc(cc1)Br)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(o1)Br
• InChI: InChI=1S/C5H3BrO3/c6-4-2-1-3(9-4)5(7)8/h1-2H,(H,7,8)
• InChIKey: YVTQHZDUDUCGRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromofuran-2-carboxylic acid
• IUPAC Traditional name: 5-bromofuran-2-carboxylic acid
• Synonyms: 5-bromofuran-2-carboxylic acid; 5-BROMO FURAN-2-CARBOXYLIC ACID; 5-Bromo-2-furancarboxylic acid; 5-Bromo-2-furoic acid; 5-Bromo-2-furoic acid; 5-Bromofuran-2-carboxylic acid; 5-溴-2-糠酸; 5-溴-2-呋喃甲酸; 5-溴-2-糠酸

Database IDs

• CAS Number: 585-70-6
• EC Number: 209-559-7
• MDL Number: MFCD00003239
• Beilstein Number: 118354
• PubChem SID: 24891933; 160985006
• PubChem CID: 68511

CALCULATED PROPERTIES

• Acid pKa: 3.0992138
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2111799
• LogD (pH = 7.4): -2.3013768
• Log P: 1.1601834
• Molar Refractivity: 33.1099 cm^3
• Polarizability: 12.84451 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188-190 °C(lit.); 188-190°C; 188-192°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36; 36/37/38
• Safety Statements: 26-37; 26-39
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H319
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%; 98%; 99%
• Empirical Formula (Hill Notation): C5H3BrO3

DETAILS

MP Biomedicals - 05203790

MP Biomedicals Rare Chemical collection

Sigma Aldrich - B67406

Packaging
25, 100 g in glass bottle