(pyren-1-yl)boronic acid

• ChemBase ID: 88356
• Molecular Formular: C16H11BO2
• Molecular Mass: 246.06834
• Monoisotopic Mass: 246.08520999
• SMILES: B(c1ccc2c3c4c(cccc4ccc13)cc2)(O)O
• Canonical SMILES: OB(c1ccc2c3c1ccc1c3c(cc2)ccc1)O
• InChI: InChI=1S/C16H11BO2/c18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9,18-19H
• InChIKey: MWEKPLLMFXIZOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (pyren-1-yl)boronic acid
• IUPAC Traditional name: pyren-1-ylboronic acid
• Synonyms: Pyren-1-ylboronic acid; 1-Boronopyrene; Pyrene-1-boronic acid; 1-Pyreneboronic acid; 1-Pyrenylboronic acid; Pyrene-1-boronic acid; 1-Pyrenylboronic acid; 1-芘基硼酸; 1-芘硼酸; 芘-1-硼酸

Database IDs

• CAS Number: 164461-18-1
• MDL Number: MFCD04974062
• PubChem SID: 162075318; 24878642
• PubChem CID: 5084102

CALCULATED PROPERTIES

• Acid pKa: 8.5841255
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.9638443
• LogD (pH = 7.4): 3.936814
• Log P: 3.9642
• Molar Refractivity: 71.2681 cm^3
• Polarizability: 32.95754 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 247-251 °C(lit.); 247-251°C

Safety Information

• Storage Warning: Irritant/Keep Cold/Store under Argon
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥95.0%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C16H11BO2

DETAILS

Sigma Aldrich - 542873

Other Notes
Contains varying amounts of anhydride
Packaging
1, 5 g in glass bottle