(furan-3-yl)boronic acid

• ChemBase ID: 9338
• Molecular Formular: C4H5BO3
• Molecular Mass: 111.8917
• Monoisotopic Mass: 112.03317442
• SMILES: c1(ccoc1)B(O)O
• Canonical SMILES: OB(c1cocc1)O
• InChI: InChI=1S/C4H5BO3/c6-5(7)4-1-2-8-3-4/h1-3,6-7H
• InChIKey: CYEFKCRAAGLNHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (furan-3-yl)boronic acid
• IUPAC Traditional name: furan-3-ylboronic acid
• Synonyms: 3-Furanboronic acid; 3-Furanboronic acid; 3-Furanylboronic acid; 3-furylboronic acid; Furan-3-boronic acid; furan-3-ylboronic acid; 3-Furylboronic acid; Furan-3-boronic acid; 3-Boronofuran; 呋喃-3-硼酸; 3-呋喃硼酸; 呋喃-3-硼酸

Database IDs

• CAS Number: 55552-70-0
• EC Number: 000-000-0
• MDL Number: MFCD01319007
• Beilstein Number: 1635653
• PubChem SID: 24873613; 160972645
• PubChem CID: 2734358

CALCULATED PROPERTIES

• Acid pKa: 8.159077
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.8230541
• LogD (pH = 7.4): 0.75460875
• Log P: 0.824
• Molar Refractivity: 23.1169 cm^3
• Polarizability: 10.45274 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139-144 °C (dec.)(lit.); 139-144°C

Safety Information

• Storage Warning: IRRITANT, AIR SENSITIVE, KEEP COLD; Irritant/Keep Cold
• German water hazard class: 3
• 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
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥95.0%; 97%
• Empirical Formula (Hill Notation): C4H5BO3

DETAILS

Sigma Aldrich - 512168

Other Notes
Contains varying amounts of anhydride
Packaging
1 g in glass bottle