(1-benzofuran-2-yl)boronic acid

• ChemBase ID: 10019
• Molecular Formular: C8H7BO3
• Molecular Mass: 161.95038
• Monoisotopic Mass: 162.04882448
• SMILES: o1c(cc2ccccc12)B(O)O
• Canonical SMILES: OB(c1cc2c(o1)cccc2)O
• InChI: InChI=1S/C8H7BO3/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5,10-11H
• InChIKey: PKRRNTJIHGOMRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-benzofuran-2-yl)boronic acid
• IUPAC Traditional name: 1-benzofuran-2-ylboronic acid
• Synonyms: Benzo[b]furan-2-boronic acid; 1-Benzofuran-2-boronic acid; 2-Boronobenzo[b]furan; 2-Benzofuranboronic acid; Benzofuran-2-ylboronic acid; 2-Benzofuranylboronic acid; Benzofuran-2-boronic acid; Benzo[b]furan-2-boronic acid; 2-苯并呋喃硼酸; 苯并呋喃-2-硼酸; 苯并[b]呋喃-2-硼酸

Database IDs

• CAS Number: 87199-14-2; 98437-24-2
• MDL Number: MFCD00236019
• Beilstein Number: 1637889
• PubChem SID: 24873312; 160973326
• PubChem CID: 2776266

CALCULATED PROPERTIES

• Acid pKa: 7.534756
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8573309
• LogD (pH = 7.4): 1.6229359
• Log P: 1.8613
• Molar Refractivity: 38.6979 cm^3
• Polarizability: 17.920994 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114-116 °C(lit.); 196-198°C; ca 197°C(dec)

Safety Information

• Storage Warning: IRRITANT, MOISTURE SENSITIVE; Irritant/Moisture Sensitive/Keep Cold/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• 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: 98%
• Empirical Formula (Hill Notation): C8H7BO3

DETAILS

Sigma Aldrich - 499943

Other Notes
Contains varying amounts of anhydride
Packaging
5, 25 g in glass bottle