(3-hydroxyphenyl)boronic acid; ethene

• ChemBase ID: 298303
• Molecular Formular: C8H11BO3
• Molecular Mass: 165.98214
• Monoisotopic Mass: 166.08012461
• SMILES: B(c1cccc(c1)O)(O)O.C=C
• Canonical SMILES: Oc1cccc(c1)B(O)O.C=C
• InChI: InChI=1S/C6H7BO3.C2H4/c8-6-3-1-2-5(4-6)7(9)10;1-2/h1-4,8-10H;1-2H2
• InChIKey: MPCORSUOHGHUGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-hydroxyphenyl)boronic acid; ethene
• IUPAC Traditional name: 3-hydroxyphenylboronic acid; ethylene
• Synonyms: 3-(2-Hydroxyethyl)benzeneboronic acid; 3-(2-羟基乙基)苯硼酸

Database IDs

• CAS Number: 647853-32-5
• MDL Number: MFCD03095123
• PubChem SID: 180683834
• PubChem CID: 73995469

CALCULATED PROPERTIES

• Acid pKa: 8.45763
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.3549235
• LogD (pH = 7.4): 1.3186502
• Log P: 1.3554
• Molar Refractivity: 32.5844 cm^3
• Polarizability: 14.144127 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• 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: 98%