[4-(butan-2-yl)phenyl]boronic acid

• ChemBase ID: 57236
• Molecular Formular: C10H15BO2
• Molecular Mass: 178.0359
• Monoisotopic Mass: 178.11651012
• SMILES: c1cc(ccc1C(CC)C)B(O)O
• Canonical SMILES: CCC(c1ccc(cc1)B(O)O)C
• InChI: InChI=1S/C10H15BO2/c1-3-8(2)9-4-6-10(7-5-9)11(12)13/h4-8,12-13H,3H2,1-2H3
• InChIKey: CHSPURIZKQPJNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(butan-2-yl)phenyl]boronic acid
• IUPAC Traditional name: 4-(sec-butyl)phenylboronic acid
• Synonyms: (4-sec-Butylphenyl)boronic acid; 4-(1-Methylpropyl)benzeneboronic acid; 4-(sec-Butyl)benzeneboronic acid 98%; 4-sec-Butylphenylboronic acid; 4-(1-Methylpropyl)phenylboronic acid; 4-sec-Butylbenzeneboronic acid; 4-仲丁基苯硼酸

Database IDs

• CAS Number: 850568-56-8
• MDL Number: MFCD02179456
• PubChem SID: 162061999
• PubChem CID: 3690874

CALCULATED PROPERTIES

• Acid pKa: 8.840453
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.2299027
• LogD (pH = 7.4): 3.21471
• Log P: 3.2301
• Molar Refractivity: 49.3953 cm^3
• Polarizability: 20.830706 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96-100°C; 96-100°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%