(3-butoxyphenyl)boronic acid

• ChemBase ID: 144686
• Molecular Formular: C10H15BO3
• Molecular Mass: 194.0353
• Monoisotopic Mass: 194.11142474
• SMILES: B(c1cccc(c1)OCCCC)(O)O
• Canonical SMILES: CCCCOc1cccc(c1)B(O)O
• InChI: InChI=1S/C10H15BO3/c1-2-3-7-14-10-6-4-5-9(8-10)11(12)13/h4-6,8,12-13H,2-3,7H2,1H3
• InChIKey: ZTRKYYYDXARQRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-butoxyphenyl)boronic acid
• IUPAC Traditional name: 3-butoxyphenylboronic acid
• Synonyms: 3-Butoxyphenylboronic acid; 3-BUTOXYPHENYLBORONIC ACID; 3-丁氧基苯硼酸

Database IDs

• CAS Number: 352534-81-7
• MDL Number: MFCD03427053
• PubChem SID: 24878609; 162238898
• PubChem CID: 5084101

CALCULATED PROPERTIES

• Acid pKa: 8.655467
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5941982
• LogD (pH = 7.4): 2.5711536
• Log P: 2.5945
• Molar Refractivity: 50.9403 cm^3
• Polarizability: 21.57328 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89-93 °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: C6H4OCH2CH2CH2CH3B(OH)2

DETAILS

Sigma Aldrich - 542490

General description
Contains varying amounts of anhydride.
Packaging
1, 10 g in glass bottle