(3-chloro-4-ethoxyphenyl)boronic acid

• ChemBase ID: 32786
• Molecular Formular: C8H10BClO3
• Molecular Mass: 200.4272
• Monoisotopic Mass: 200.04115226
• SMILES: c1(cc(c(cc1)OCC)Cl)B(O)O
• Canonical SMILES: CCOc1ccc(cc1Cl)B(O)O
• InChI: InChI=1S/C8H10BClO3/c1-2-13-8-4-3-6(9(11)12)5-7(8)10/h3-5,11-12H,2H2,1H3
• InChIKey: QZMQZKMQXURQNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-chloro-4-ethoxyphenyl)boronic acid
• IUPAC Traditional name: 3-chloro-4-ethoxyphenylboronic acid
• Synonyms: 3-Chloro-4-ethoxyphenylboronic acid; (3-Chloro-4-ethoxyphenyl)boronic acid; 3-Chloro-4-ethoxyphenylboronic acid; 3-Chloro-4-ethoxybenzeneboronic acid; 3-氯-4-乙氧基苯硼酸

Database IDs

• CAS Number: 279261-81-3
• MDL Number: MFCD03701556
• PubChem SID: 24880181; 160996093
• PubChem CID: 3717658

CALCULATED PROPERTIES

• Acid pKa: 8.787303
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2473772
• LogD (pH = 7.4): 2.230246
• Log P: 2.2476
• Molar Refractivity: 46.6201 cm^3
• Polarizability: 19.80808 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 234-239 °C(lit.); 234-239°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%; 98%
• Linear Formula: ClC6H3(OCH2CH3)B(OH)2

DETAILS

Sigma Aldrich - 564478

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