(2,4-dipropoxyphenyl)boronic acid

• ChemBase ID: 141256
• Molecular Formular: C12H19BO4
• Molecular Mass: 238.08786
• Monoisotopic Mass: 238.13763949
• SMILES: B(c1ccc(cc1OCCC)OCCC)(O)O
• Canonical SMILES: CCCOc1ccc(c(c1)OCCC)B(O)O
• InChI: InChI=1S/C12H19BO4/c1-3-7-16-10-5-6-11(13(14)15)12(9-10)17-8-4-2/h5-6,9,14-15H,3-4,7-8H2,1-2H3
• InChIKey: ZNGNDOSZRKWKJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,4-dipropoxyphenyl)boronic acid
• IUPAC Traditional name: 2,4-dipropoxyphenylboronic acid
• Synonyms: 2,4-Dipropoxyphenylboronic acid; 2,4-二丙氧基苯硼酸

Database IDs

• CAS Number: 150145-25-8
• MDL Number: MFCD09265142
• PubChem SID: 24885584; 162235491
• PubChem CID: 16218359

CALCULATED PROPERTIES

• Acid pKa: 8.5387125
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.756205
• LogD (pH = 7.4): 2.7262971
• Log P: 2.7566
• Molar Refractivity: 62.0751 cm^3
• Polarizability: 25.936693 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121-127 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥95%
• Empirical Formula (Hill Notation): C12H19BO4

DETAILS

Sigma Aldrich - 680672

General description
May contain varying amounts of anhydride.
Packaging
1, 5 g in glass bottle