(fluoranthen-3-yl)boronic acid

• ChemBase ID: 298084
• Molecular Formular: C16H11BO2
• Molecular Mass: 246.06834
• Monoisotopic Mass: 246.08520999
• SMILES: B(O)(c1ccc2c3c1cccc3c1c2cccc1)O
• Canonical SMILES: OB(c1ccc2c3c1cccc3c1c2cccc1)O
• InChI: InChI=1S/C16H11BO2/c18-17(19)15-9-8-13-11-5-2-1-4-10(11)12-6-3-7-14(15)16(12)13/h1-9,18-19H
• InChIKey: LDPCTBXVSGTSNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (fluoranthen-3-yl)boronic acid
• IUPAC Traditional name: fluoranthen-3-ylboronic acid
• Synonyms: Fluoranthene-3-boronic acid; 荧蒽-3-硼酸

Database IDs

• CAS Number: 359012-63-8
• MDL Number: MFCD16660041
• PubChem SID: 180683615
• PubChem CID: 23088535

CALCULATED PROPERTIES

• Acid pKa: 8.601936
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.9638586
• LogD (pH = 7.4): 3.9378815
• Log P: 3.9642
• Molar Refractivity: 71.2681 cm^3
• Polarizability: 32.961243 Å^3
• Polar Surface Area: 40.46 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
• 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: 95%