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

• ChemBase ID: 69623
• Molecular Formular: C9H13BO2
• Molecular Mass: 164.00932
• Monoisotopic Mass: 164.10086006
• SMILES: c1(cc(ccc1)C(C)C)B(O)O
• Canonical SMILES: OB(c1cccc(c1)C(C)C)O
• InChI: InChI=1S/C9H13BO2/c1-7(2)8-4-3-5-9(6-8)10(11)12/h3-7,11-12H,1-2H3
• InChIKey: QSWLFBMVIGQONC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(propan-2-yl)phenyl]boronic acid
• IUPAC Traditional name: 3-isopropylphenylboronic acid
• Synonyms: 3-Isopropylbenzeneboronic acid 98%; 3-Cumylboronic acid; 3-Isopropylphenylboronic acid; 3-Isopropylbenzeneboronic acid; [3-(propan-2-yl)phenyl]boranediol; 3-Isopropylphenylboronic acid; 3-异丙基苯硼酸

Database IDs

• CAS Number: 216019-28-2
• MDL Number: MFCD01074634
• Beilstein Number: 3090001
• PubChem SID: 162035349
• PubChem CID: 2773478

CALCULATED PROPERTIES

• Acid pKa: 8.766941
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.8335664
• LogD (pH = 7.4): 2.8156302
• Log P: 2.8338
• Molar Refractivity: 44.7943 cm^3
• Polarizability: 18.985468 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68-70°C; ca 75-80°C
• Flash Point: >110°C(230°F)
• Hydrophobicity(logP): 3.022

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• 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%; 95+%; 98%; 99%