(3-formylfuran-2-yl)boronic acid

• ChemBase ID: 9896
• Molecular Formular: C5H5BO4
• Molecular Mass: 139.9018
• Monoisotopic Mass: 140.02808904
• SMILES: o1c(c(cc1)C=O)B(O)O
• Canonical SMILES: O=Cc1ccoc1B(O)O
• InChI: InChI=1S/C5H5BO4/c7-3-4-1-2-10-5(4)6(8)9/h1-3,8-9H
• InChIKey: JUZCSXHYOWVCHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-formylfuran-2-yl)boronic acid
• IUPAC Traditional name: 3-formylfuran-2-ylboronic acid
• Synonyms: 3-Formylfuran-2-boronic acid; 2-Borono-3-furaldehyde; 3-Formylfuran-2-boronic acid; 3-甲酰基呋喃-2-硼酸

Database IDs

• CAS Number: 27339-38-4
• MDL Number: MFCD01075680
• Beilstein Number: 1637137
• PubChem SID: 160973203
• PubChem CID: 3739337

CALCULATED PROPERTIES

• Acid pKa: 7.225076
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.43413964
• LogD (pH = 7.4): 0.043784402
• Log P: 0.4422
• Molar Refractivity: 28.9542 cm^3
• Polarizability: 12.414161 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 150°C(dec); ca 150°C dec.

Safety Information

• Storage Warning: Air Sensitive; IRRITANT, AIR SENSITIVE, KEEP COLD; Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 98%