(2H5)phenylboronic acid

• ChemBase ID: 147600
• Molecular Formular: C6H7BO2
• Molecular Mass: 121.92958
• Monoisotopic Mass: 122.05390986
• SMILES: c1ccc(cc1)B(O)O
• Canonical SMILES: OB(c1ccccc1)O
• InChI: InChI=1S/C6H7BO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H
• InChIKey: HXITXNWTGFUOAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₅)phenylboronic acid
• IUPAC Traditional name: (^2H₅)phenylboronic acid
• Synonyms: Phenyl-d5-boronic acid; Phenyl-d5-boronic Acid; 苯硼酸-d5

Database IDs

• CAS Number: 215527-70-1
• MDL Number: MFCD02093711
• PubChem SID: 24873979; 162241787
• PubChem CID: 16213772

CALCULATED PROPERTIES

• Acid pKa: 8.759042
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6395621
• LogD (pH = 7.4): 1.6213038
• Log P: 1.6398
• Molar Refractivity: 30.6035 cm^3
• Polarizability: 13.532594 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217-220 °C(lit.)
• Mass Shift: M+5

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 98 atom % D
• Linear Formula: C6D5B(OH)2

DETAILS

Sigma Aldrich - 517860

Packaging
1 g in glass bottle
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.