3,4-dihydro-1H-2,1-benzoxaborinin-1-ol

• ChemBase ID: 87663
• Molecular Formular: C8H9BO2
• Molecular Mass: 147.96686
• Monoisotopic Mass: 148.06955993
• SMILES: O1CCc2c(cccc2)B1O
• Canonical SMILES: OB1OCCc2c1cccc2
• InChI: InChI=1S/C8H9BO2/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-4,10H,5-6H2
• InChIKey: CKEWCFGVNDVQSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydro-1H-2,1-benzoxaborinin-1-ol
• IUPAC Traditional name: 3,4-dihydro-2,1-benzoxaborinin-1-ol
• Synonyms: 2-(2-Hydroxyethyl)benzeneboronic acid dehydrate 95%; 3,4-Dihydro-1H-benzo[c][1,2]oxaborinin-1-ol; 2-(2-Hydroxyethyl)benzeneboronic acid dehydrate; 2-(2-Hydroxyethyl)benzeneboronic acid hemiester; 3,4-Dihydro-1H-benzo[c][1,2]oxaborinin-1-ol; 2-(2-羟乙基)苯硼酸半酯

Database IDs

• CAS Number: 19206-51-0
• MDL Number: MFCD08436050
• PubChem SID: 162074703
• PubChem CID: 44119350

CALCULATED PROPERTIES

• Acid pKa: 9.036463
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3492744
• LogD (pH = 7.4): 2.3395383
• Log P: 2.3494
• Molar Refractivity: 38.3954 cm^3
• Polarizability: 16.48108 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70-72°C

Safety Information

• Storage Warning: Irritant; Moisture Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 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%; 95+%