(4-butoxy-3,5-dimethylphenyl)boronic acid

• ChemBase ID: 139500
• Molecular Formular: C12H19BO3
• Molecular Mass: 222.08846
• Monoisotopic Mass: 222.14272487
• SMILES: B(c1cc(c(c(c1)C)OCCCC)C)(O)O
• Canonical SMILES: CCCCOc1c(C)cc(cc1C)B(O)O
• InChI: InChI=1S/C12H19BO3/c1-4-5-6-16-12-9(2)7-11(13(14)15)8-10(12)3/h7-8,14-15H,4-6H2,1-3H3
• InChIKey: NOVHHUSAJRKJRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-butoxy-3,5-dimethylphenyl)boronic acid
• IUPAC Traditional name: 4-butoxy-3,5-dimethylphenylboronic acid
• Synonyms: 4-BUTOXY-3,5-DIMETHYLPHENYLBORONIC ACID; 4-Butoxy-3,5-dimethylphenylboronic acid; 4-丁氧基-3,5-二甲基苯基硼酸

Database IDs

• CAS Number: 845551-41-9
• MDL Number: MFCD05865176
• PubChem SID: 162233748; 24881701
• PubChem CID: 16217510

CALCULATED PROPERTIES

• Acid pKa: 8.918363
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.5287352
• LogD (pH = 7.4): 3.5160005
• Log P: 3.5289
• Molar Refractivity: 61.0227 cm^3
• Polarizability: 25.104572 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193-198 °C(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 98%
• Linear Formula: H3C(CH2)3OC6H2(CH3)2B(OH)2

DETAILS

Sigma Aldrich - 597511

Other Notes
Contains varying amounts of anhydride
Packaging
1, 10 g in glass bottle