(2-butoxy-3-formyl-5-methylphenyl)boronic acid

• ChemBase ID: 151676
• Molecular Formular: C12H17BO4
• Molecular Mass: 236.07198
• Monoisotopic Mass: 236.12198942
• SMILES: B(c1cc(cc(c1OCCCC)C=O)C)(O)O
• Canonical SMILES: CCCCOc1c(C=O)cc(cc1B(O)O)C
• InChI: InChI=1S/C12H17BO4/c1-3-4-5-17-12-10(8-14)6-9(2)7-11(12)13(15)16/h6-8,15-16H,3-5H2,1-2H3
• InChIKey: FADIVFIMGQEBIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-butoxy-3-formyl-5-methylphenyl)boronic acid
• IUPAC Traditional name: 2-butoxy-3-formyl-5-methylphenylboronic acid
• Synonyms: 2-Butoxy-3-formyl-5-methylphenylboronic acid; 2-丁氧基-3-甲酰基-5-甲基苯基硼酸

Database IDs

• CAS Number: 480424-51-9
• MDL Number: MFCD08276747
• PubChem SID: 162245826; 24880359
• PubChem CID: 16217233

CALCULATED PROPERTIES

• Acid pKa: 8.331177
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7365632
• LogD (pH = 7.4): 2.689321
• Log P: 2.7372
• Molar Refractivity: 62.5655 cm^3
• Polarizability: 25.240974 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77-82 °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%
• Linear Formula: C6H2OCH2CH2CH2CH3COHCH3B(OH)2

DETAILS

Sigma Aldrich - 567299

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