(5-chloro-2-ethoxyphenyl)boronic acid

• ChemBase ID: 32699
• Molecular Formular: C8H10BClO3
• Molecular Mass: 200.4272
• Monoisotopic Mass: 200.04115226
• SMILES: c1(c(ccc(c1)Cl)OCC)B(O)O
• Canonical SMILES: CCOc1ccc(cc1B(O)O)Cl
• InChI: InChI=1S/C8H10BClO3/c1-2-13-8-4-3-6(10)5-7(8)9(11)12/h3-5,11-12H,2H2,1H3
• InChIKey: OSMBQNBPCSSVMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-chloro-2-ethoxyphenyl)boronic acid
• IUPAC Traditional name: 5-chloro-2-ethoxyphenylboronic acid
• Synonyms: 5-Chloro-2-ethoxyphenylboronic acid; 2-Ethoxy-5-chlorophenylboronic acid; 5-Chloro-2-ethoxybenzeneboronic acid; 5-Chloro-2-ethoxyphenylboronic acid; 5-Chloro-2-ethoxyphenylboronic acid; 5-Chloro-2-ethoxybenzeneboronic acid; 5-氯-2-乙氧基苯硼酸

Database IDs

• CAS Number: 352534-86-2
• MDL Number: MFCD03427055
• PubChem SID: 160996006; 24878614
• PubChem CID: 3700836

CALCULATED PROPERTIES

• Acid pKa: 8.311012
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.246933
• LogD (pH = 7.4): 2.1975713
• Log P: 2.2476
• Molar Refractivity: 46.6201 cm^3
• Polarizability: 19.784466 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110-114°C; 120-124 °C(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%; 98%
• Linear Formula: C6H3ClOCH2CH3B(OH)2

DETAILS

Sigma Aldrich - 542547

General description
Contains varying amounts of anhydride.
Packaging
5 g in glass bottle