(2,3-dihydro-1-benzofuran-5-yl)boronic acid

• ChemBase ID: 64273
• Molecular Formular: C8H9BO3
• Molecular Mass: 163.96626
• Monoisotopic Mass: 164.06447455
• SMILES: B(c1cc2c(OCC2)cc1)(O)O
• Canonical SMILES: OB(c1ccc2c(c1)CCO2)O
• InChI: InChI=1S/C8H9BO3/c10-9(11)7-1-2-8-6(5-7)3-4-12-8/h1-2,5,10-11H,3-4H2
• InChIKey: ZIXLJHSFAMVHPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,3-dihydro-1-benzofuran-5-yl)boronic acid
• IUPAC Traditional name: 2,3-dihydro-1-benzofuran-5-ylboronic acid
• Synonyms: 5-Borono-2,3-dihydro-1-benzofuran; 2,3-Dihydrobenzo[b]furan-5-boronic acid; 2,3-dihydro-1-benzofuran-5-ylboronic acid; 2,3-Dihydrobenzofuran-5-boronic acid; 2,3-Dihydrobenzo[b]furan-5-boronic acid; 2,3-dihydro-1-benzofuran-5-ylboranediol; 2,3-二氢苯并[b]呋喃-5-硼酸

Database IDs

• CAS Number: 227305-69-3
• MDL Number: MFCD02681979
• PubChem SID: 162030012
• PubChem CID: 2773380

CALCULATED PROPERTIES

• Acid pKa: 8.885334
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3686222
• LogD (pH = 7.4): 1.3548973
• Log P: 1.3688
• Molar Refractivity: 40.3763 cm^3
• Polarizability: 17.088787 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200°C; 260-270°C; 284 - 286°C
• Hydrophobicity(logP): 1.649

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• 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: 95%; 97%; 98%