(4-chloro-2-ethoxyphenyl)boronic acid

• ChemBase ID: 32697
• Molecular Formular: C8H10BClO3
• Molecular Mass: 200.4272
• Monoisotopic Mass: 200.04115226
• SMILES: c1(c(cc(cc1)Cl)OCC)B(O)O
• Canonical SMILES: CCOc1cc(Cl)ccc1B(O)O
• InChI: InChI=1S/C8H10BClO3/c1-2-13-8-5-6(10)3-4-7(8)9(11)12/h3-5,11-12H,2H2,1H3
• InChIKey: NIWJJDHZRLYASL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-chloro-2-ethoxyphenyl)boronic acid
• IUPAC Traditional name: 4-chloro-2-ethoxyphenylboronic acid
• Synonyms: 2-Ethoxy-4-chlorophenylboronic acid; 4-Chloro-2-ethoxybenzeneboronic acid; 4-Chloro-2-ethoxyphenylboronic acid; 4-Chloro-2-ethoxybenzeneboronic acid; 4-CHLORO-2-ETHOXYPHENYLBORONIC ACID; 4-氯-2-乙氧基苯硼酸

Database IDs

• CAS Number: 850568-80-8
• MDL Number: MFCD03094940
• PubChem SID: 160996004
• PubChem CID: 4253847

CALCULATED PROPERTIES

• Acid pKa: 8.397275
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2470531
• LogD (pH = 7.4): 2.2061703
• Log P: 2.2476
• Molar Refractivity: 46.6201 cm^3
• Polarizability: 19.799107 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154-158°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• 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

Product Information

• Purity: 98%