(2-methyl-4-propoxyphenyl)boronic acid

• ChemBase ID: 139558
• Molecular Formular: C10H15BO3
• Molecular Mass: 194.0353
• Monoisotopic Mass: 194.11142474
• SMILES: B(c1ccc(cc1C)OCCC)(O)O
• Canonical SMILES: CCCOc1ccc(c(c1)C)B(O)O
• InChI: InChI=1S/C10H15BO3/c1-3-6-14-9-4-5-10(11(12)13)8(2)7-9/h4-5,7,12-13H,3,6H2,1-2H3
• InChIKey: MMQDERNOLILBBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methyl-4-propoxyphenyl)boronic acid
• IUPAC Traditional name: 2-methyl-4-propoxyphenylboronic acid
• Synonyms: 4-Propoxy-2-methylphenylboronic acid; 4-PROPOXY-2-METHYLPHENYLBORONIC ACID; 4-丙氧基-2-甲基苯硼酸

Database IDs

• CAS Number: 956894-26-1
• MDL Number: MFCD06411291
• PubChem SID: 162233806; 24881532
• PubChem CID: 16217474

CALCULATED PROPERTIES

• Acid pKa: 8.947593
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.665246
• LogD (pH = 7.4): 2.6533284
• Log P: 2.6654
• Molar Refractivity: 51.3805 cm^3
• Polarizability: 21.496418 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131-136 °C(lit.)

Safety Information

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

Product Information

• Purity: 95%; 98%
• Linear Formula: C3H7OC6H3(CH3)B(OH)2

DETAILS

Sigma Aldrich - 594725

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