(anthracen-9-yl)boronic acid

• ChemBase ID: 53840
• Molecular Formular: C14H11BO2
• Molecular Mass: 222.04694
• Monoisotopic Mass: 222.08520999
• SMILES: c1ccc2c(c1)c(c1c(c2)cccc1)B(O)O
• Canonical SMILES: OB(c1c2ccccc2cc2c1cccc2)O
• InChI: InChI=1S/C14H11BO2/c16-15(17)14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-9,16-17H
• InChIKey: VHHDLIWHHXBLBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (anthracen-9-yl)boronic acid
• IUPAC Traditional name: anthracen-9-ylboronic acid
• Synonyms: Anthracene-9-boronic acid; 9-Anthracenylboronic acid; 9-Anthrylboronic acid; 9-Anthraceneboronic acid; Anthracene-9-boronic acid; 9-Anthraceneboronic acid; 9-硼酸蒽; 9-蒽烯硼酸; 9-蒽硼酸; 9-蒽烯硼酸

Database IDs

• CAS Number: 100622-34-2
• MDL Number: MFCD03425925
• Beilstein Number: 3301031
• PubChem SID: 162058603
• PubChem CID: 15510213

CALCULATED PROPERTIES

• Acid pKa: 8.4565
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.6437228
• LogD (pH = 7.4): 3.6078389
• Log P: 3.6442
• Molar Refractivity: 63.5039 cm^3
• Polarizability: 28.758017 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203-250 °C; ca 215°C dec.

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Toxic (T)
• UN Number: 2811; UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 25; 25-36/37/38
• Safety Statements: 26-36/37-45; 45
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301; H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: ≥95.0%; 95+%; 97%; 98%; 99%
• Empirical Formula (Hill Notation): C14H11BO2

DETAILS

Sigma Aldrich - 684600

Packaging
1 g in glass bottle
250 mg in glass bottle