(5-methyl-2-propoxyphenyl)boronic acid

• ChemBase ID: 145117
• Molecular Formular: C10H15BO3
• Molecular Mass: 194.0353
• Monoisotopic Mass: 194.11142474
• SMILES: B(c1cc(ccc1OCCC)C)(O)O
• Canonical SMILES: CCCOc1ccc(cc1B(O)O)C
• InChI: InChI=1S/C10H15BO3/c1-3-6-14-10-5-4-8(2)7-9(10)11(12)13/h4-5,7,12-13H,3,6H2,1-2H3
• InChIKey: MCOSPZKDVLIUOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-methyl-2-propoxyphenyl)boronic acid
• IUPAC Traditional name: 5-methyl-2-propoxyphenylboronic acid
• Synonyms: 5-Methyl-2-propoxyphenylboronic acid; 5-METHYL-2-PROPOXYPHENYLBORONIC ACID; 5-甲基-2-丙氧基苯硼酸

Database IDs

• CAS Number: 480438-70-8
• MDL Number: MFCD04974066
• PubChem SID: 162239327; 24880249
• PubChem CID: 4129357

CALCULATED PROPERTIES

• Acid pKa: 8.433089
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6648965
• LogD (pH = 7.4): 2.6271107
• Log P: 2.6654
• Molar Refractivity: 51.3805 cm^3
• Polarizability: 21.497332 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68-73 °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: 98%
• Linear Formula: H3CC6H3(OCH2CH2CH3)B(OH)2

DETAILS

Sigma Aldrich - 565644

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