(5-chloro-2-propoxyphenyl)boronic acid

• ChemBase ID: 142243
• Molecular Formular: C9H12BClO3
• Molecular Mass: 214.45378
• Monoisotopic Mass: 214.05680232
• SMILES: B(c1cc(ccc1OCCC)Cl)(O)O
• Canonical SMILES: CCCOc1ccc(cc1B(O)O)Cl
• InChI: InChI=1S/C9H12BClO3/c1-2-5-14-9-4-3-7(11)6-8(9)10(12)13/h3-4,6,12-13H,2,5H2,1H3
• InChIKey: FZDSWPMDXOYUBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-chloro-2-propoxyphenyl)boronic acid
• IUPAC Traditional name: 5-chloro-2-propoxyphenylboronic acid
• Synonyms: 5-CHLORO-2-PROPOXYPHENYLBORONIC ACID; 5-Chloro-2-propoxyphenylboronic acid; 5-氯-2-丙氧基苯硼酸

Database IDs

• CAS Number: 849062-29-9
• MDL Number: MFCD06411348
• PubChem SID: 162236473; 24882672
• PubChem CID: 16217680

CALCULATED PROPERTIES

• Acid pKa: 8.310782
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7155328
• LogD (pH = 7.4): 2.6661463
• Log P: 2.7162
• Molar Refractivity: 51.1441 cm^3
• Polarizability: 21.616898 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92-97 °C(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C9H12BClO3

DETAILS

Sigma Aldrich - 645192

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