[4-hydroxy(1,2,3,4,5,6-13C6)phenyl]boronic acid

• ChemBase ID: 136323
• Molecular Formular: C6H7BO3
• Molecular Mass: 143.88490903
• Monoisotopic Mass: 144.06895351
• SMILES: B([13c]1[13cH][13cH][13c]([13cH][13cH]1)O)(O)O
• Canonical SMILES: O[13c]1[13cH][13cH][13c]([13cH][13cH]1)B(O)O
• InChI: InChI=1S/C6H7BO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8-10H/i1+1,2+1,3+1,4+1,5+1,6+1
• InChIKey: COIQUVGFTILYGA-IDEBNGHGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-hydroxy(1,2,3,4,5,6-^1^3C₆)phenyl]boronic acid
• IUPAC Traditional name: 4-hydroxy(1,2,3,4,5,6-^1^3C₆)phenylboronic acid
• Synonyms: 4-Hydroxyphenylboronic acid-13C6

Database IDs

• MDL Number: MFCD19686999
• PubChem SID: 162230593
• PubChem CID: 71309727

CALCULATED PROPERTIES

• Acid pKa: 8.451059
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.3549159
• LogD (pH = 7.4): 1.3181796
• Log P: 1.3554
• Molar Refractivity: 32.5844 cm^3
• Polarizability: 14.143737 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >230 °C(lit.)
• Mass Shift: M+6

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 143.83 by atom % calculation
• Empirical Formula (Hill Notation): 13C6H7BO3

DETAILS

Sigma Aldrich - 750867

Packaging
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.