[2-(propan-2-yl)phenyl]boronic acid

• ChemBase ID: 32752
• Molecular Formular: C9H13BO2
• Molecular Mass: 164.00932
• Monoisotopic Mass: 164.10086006
• SMILES: c1(c(cccc1)C(C)C)B(O)O
• Canonical SMILES: CC(c1ccccc1B(O)O)C
• InChI: InChI=1S/C9H13BO2/c1-7(2)8-5-3-4-6-9(8)10(11)12/h3-7,11-12H,1-2H3
• InChIKey: KTZUVUWIBZMHMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(propan-2-yl)phenyl]boronic acid
• IUPAC Traditional name: 2-isopropylphenylboronic acid
• Synonyms: 2-(Prop-2-yl)benzeneboronic acid; o-Cumylboronic acid; 2-Isopropylbenzeneboronic acid; 2-Cumylboronic acid; 2-Isopropylphenylboronic acid; 2-Isopropylbenzeneboronic acid; 2-Isopropylphenylboronic acid; 2-异丙基苯硼酸

Database IDs

• CAS Number: 89787-12-2
• EC Number: 000-000-0
• MDL Number: MFCD03411937
• Beilstein Number: 3090298
• PubChem SID: 160996059
• PubChem CID: 2773477

CALCULATED PROPERTIES

• Acid pKa: 8.791832
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.8335795
• LogD (pH = 7.4): 2.8166225
• Log P: 2.8338
• Molar Refractivity: 44.7943 cm^3
• Polarizability: 18.986208 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74-78°C; 85-86°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• 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: 97%; 98%