[3-formyl-4-(propan-2-yloxy)phenyl]boronic acid

• ChemBase ID: 140992
• Molecular Formular: C10H13BO4
• Molecular Mass: 208.01882
• Monoisotopic Mass: 208.0906893
• SMILES: B(c1ccc(c(c1)C=O)OC(C)C)(O)O
• Canonical SMILES: O=Cc1cc(ccc1OC(C)C)B(O)O
• InChI: InChI=1S/C10H13BO4/c1-7(2)15-10-4-3-9(11(13)14)5-8(10)6-12/h3-7,13-14H,1-2H3
• InChIKey: MFWMHBLPARKSLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-formyl-4-(propan-2-yloxy)phenyl]boronic acid
• IUPAC Traditional name: 3-formyl-4-isopropoxyphenylboronic acid
• Synonyms: 3-Formyl-4-isopropoxyphenylboronic acid; 3-甲酰-4-异丙氧基苯基硼酸

Database IDs

• CAS Number: 1072952-00-1
• MDL Number: MFCD08705272
• PubChem SID: 162235228; 24884813
• PubChem CID: 16218172

CALCULATED PROPERTIES

• Acid pKa: 8.767345
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8179667
• LogD (pH = 7.4): 1.8000468
• Log P: 1.8182
• Molar Refractivity: 52.8181 cm^3
• Polarizability: 21.64008 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98-102 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95%
• Linear Formula: (CH3)CHOC6H5(CHO)B(OH)2

DETAILS

Sigma Aldrich - 666742

Other Notes
May contain varying amounts of anhydride
Packaging
1, 5 g in glass bottle
Application

• Used as a lubricating additive in grease for reducing fretting wear