(3-formyl-5-methyl-2-propoxyphenyl)boronic acid

• ChemBase ID: 140293
• Molecular Formular: C11H15BO4
• Molecular Mass: 222.0454
• Monoisotopic Mass: 222.10633936
• SMILES: B(c1cc(cc(c1OCCC)C=O)C)(O)O
• Canonical SMILES: CCCOc1c(C=O)cc(cc1B(O)O)C
• InChI: InChI=1S/C11H15BO4/c1-3-4-16-11-9(7-13)5-8(2)6-10(11)12(14)15/h5-7,14-15H,3-4H2,1-2H3
• InChIKey: VLCOLNKROICTJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-formyl-5-methyl-2-propoxyphenyl)boronic acid
• IUPAC Traditional name: 3-formyl-5-methyl-2-propoxyphenylboronic acid
• Synonyms: 3-Formyl-5-methyl-2-propoxyphenylboronic acid; (3-Formyl-5-methyl-2-propoxyphenyl)boronic acid; 3-甲酰基-5-甲基-2-丙氧基苯基硼酸

Database IDs

• CAS Number: 480424-53-1
• MDL Number: MFCD08276978
• PubChem SID: 162234537; 24884560
• PubChem CID: 16218131

CALCULATED PROPERTIES

• Acid pKa: 8.331184
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3402634
• LogD (pH = 7.4): 2.293022
• Log P: 2.3409
• Molar Refractivity: 57.9645 cm^3
• Polarizability: 23.403193 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110-114 °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: C6H2CHOCH3OCH2CH2CH3B(OH)2

DETAILS

Sigma Aldrich - 661988

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