2H-1,3,2-benzodioxaborol-2-ol

• ChemBase ID: 136746
• Molecular Formular: C6H5BO3
• Molecular Mass: 135.9131
• Monoisotopic Mass: 136.03317442
• SMILES: B1(Oc2ccccc2O1)O
• Canonical SMILES: OB1Oc2c(O1)cccc2
• InChI: InChI=1S/C6H5BO3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4,8H
• InChIKey: OOFDANOLKKSIGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H-1,3,2-benzodioxaborol-2-ol
• IUPAC Traditional name: 1,3,2-benzodioxaborol-2-ol
• Synonyms: o-Phenylene borate; o-亚苯基硼酸盐

Database IDs

• CAS Number: 37737-62-5
• MDL Number: MFCD01330904
• PubChem SID: 162231016; 24879387
• PubChem CID: 585956

CALCULATED PROPERTIES

• Acid pKa: -14.765576
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.055573
• LogD (pH = 7.4): -1.0555997
• Log P: 1.2082
• Molar Refractivity: 53.5348 cm^3
• Polarizability: 14.224614 Å^3
• Polar Surface Area: 46.51 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102-109 °C(lit.)
• Boiling Point: 170 °C/0.03 mmHg(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Linear Formula: C6H4(OBO2C6H4)2