(4-methylphenyl)boronic acid; prop-1-ene

• ChemBase ID: 298195
• Molecular Formular: C10H15BO2
• Molecular Mass: 178.0359
• Monoisotopic Mass: 178.11651012
• SMILES: B(c1ccc(cc1)C)(O)O.CC=C
• Canonical SMILES: OB(c1ccc(cc1)C)O.CC=C
• InChI: InChI=1S/C7H9BO2.C3H6/c1-6-2-4-7(5-3-6)8(9)10;1-3-2/h2-5,9-10H,1H3;3H,1H2,2H3
• InChIKey: ROMICUYQHDFHFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methylphenyl)boronic acid; prop-1-ene
• IUPAC Traditional name: p-tolueneboronic acid; propylene
• Synonyms: 4-(2-Methylpropyl)phenylboronic acid; 4-Isobutylbenzeneboronic acid; 4-异丁基苯硼酸

Database IDs

• CAS Number: 153624-38-5
• MDL Number: MFCD01632198
• PubChem SID: 180683726
• PubChem CID: 73995385

CALCULATED PROPERTIES

• Acid pKa: 8.860393
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1068118
• LogD (pH = 7.4): 2.0922892
• Log P: 2.107
• Molar Refractivity: 35.6447 cm^3
• Polarizability: 15.298302 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117-120°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 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%