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

• ChemBase ID: 32878
• Molecular Formular: C9H13BO2
• Molecular Mass: 164.00932
• Monoisotopic Mass: 164.10086006
• SMILES: c1(ccc(cc1)C(C)C)B(O)O
• Canonical SMILES: OB(c1ccc(cc1)C(C)C)O
• InChI: InChI=1S/C9H13BO2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7,11-12H,1-2H3
• InChIKey: IAEUFBDMVKQCLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(propan-2-yl)phenyl]boronic acid
• IUPAC Traditional name: 4-isopropylphenylboronic acid
• Synonyms: 4-(Prop-2-yl)benzeneboronic acid; p-Cumylboronic acid; 4-Isopropylbenzeneboronic acid; 4-Isopropylphenylboronic acid; [4-(propan-2-yl)phenyl]boranediol; 4-Cumylboronic acid; 4-Isopropylphenylboronic acid; 4-Isopropylbenzeneboronic acid; 4-异丙基苯硼酸

Database IDs

• CAS Number: 16152-51-5
• MDL Number: MFCD01074614
• Beilstein Number: 2830262
• PubChem SID: 160996185
• PubChem CID: 2773480

CALCULATED PROPERTIES

• Acid pKa: 8.843105
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.833604
• LogD (pH = 7.4): 2.8185022
• Log P: 2.8338
• Molar Refractivity: 44.7943 cm^3
• Polarizability: 18.98571 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142°C; 140-144°C; 142-144°C
• Hydrophobicity(logP): 3.022

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: 95%; 98%; 98+%