(4-propylphenyl)boronic acid

• ChemBase ID: 67960
• Molecular Formular: C9H13BO2
• Molecular Mass: 164.00932
• Monoisotopic Mass: 164.10086006
• SMILES: c1(ccc(cc1)CCC)B(O)O
• Canonical SMILES: CCCc1ccc(cc1)B(O)O
• InChI: InChI=1S/C9H13BO2/c1-2-3-8-4-6-9(7-5-8)10(11)12/h4-7,11-12H,2-3H2,1H3
• InChIKey: WLCGYIWOKVWFLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-propylphenyl)boronic acid
• IUPAC Traditional name: 4-propylphenylboronic acid
• Synonyms: 4-Propylbenzeneboronic acid; 4-Propylphenylboronic acid; 4-Propylphenylboronic acid; 4-Propylbenzeneboronic acid; 4-丙基苯硼酸

Database IDs

• CAS Number: 134150-1-9; 134150-01-9
• MDL Number: MFCD00859261
• PubChem SID: 162033693; 24874210
• PubChem CID: 4100861

CALCULATED PROPERTIES

• Acid pKa: 8.849045
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.8994067
• LogD (pH = 7.4): 2.8845065
• Log P: 2.8996
• Molar Refractivity: 44.8467 cm^3
• Polarizability: 18.98638 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89-97 °C(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%; 98%
• Linear Formula: CH3CH2CH2C6H4B(OH)2

DETAILS

Sigma Aldrich - 521507

Other Notes
Contains varying amounts of anhydride
Packaging
10 g in glass bottle
Application
Reactant for:
• Palladium/carbon-catalyzed Suzuki coupling reactions1
• Preparation of biologically and pharmacologically active molecules2,3