(2-butoxyphenyl)boronic acid

• ChemBase ID: 32656
• Molecular Formular: C10H15BO3
• Molecular Mass: 194.0353
• Monoisotopic Mass: 194.11142474
• SMILES: c1(c(cccc1)OCCCC)B(O)O
• Canonical SMILES: CCCCOc1ccccc1B(O)O
• InChI: InChI=1S/C10H15BO3/c1-2-3-8-14-10-7-5-4-6-9(10)11(12)13/h4-7,12-13H,2-3,8H2,1H3
• InChIKey: NNZPYUBZXKOFHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-butoxyphenyl)boronic acid
• IUPAC Traditional name: 2-butoxyphenylboronic acid
• Synonyms: 2-Butyloxyphenylboronic acid; 2-Butoxyphenylboronic acid; 2-BUTOXYPHENYLBORONIC ACID; 2-丁氧基苯硼酸

Database IDs

• CAS Number: 91129-69-0
• MDL Number: MFCD03427052
• PubChem SID: 24878608; 160995963
• PubChem CID: 5084100

CALCULATED PROPERTIES

• Acid pKa: 8.419968
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.593981
• LogD (pH = 7.4): 2.5550878
• Log P: 2.5945
• Molar Refractivity: 50.9403 cm^3
• Polarizability: 21.575167 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69-73 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• 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

Product Information

• Purity: 98%
• Linear Formula: C6H4OCH2CH2CH2CH3B(OH)2

DETAILS

Sigma Aldrich - 542482

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

• Potentially pharmacologically and biologically active inhibitor of hormone-sensitive lipase1