(3-methylphenyl)boronic acid; bis(ethene); isocyanatomethane

• ChemBase ID: 298373
• Molecular Formular: C13H20BNO3
• Molecular Mass: 249.1138
• Monoisotopic Mass: 249.15362391
• SMILES: B(c1cccc(c1)C)(O)O.CN=C=O.C=C.C=C
• Canonical SMILES: Cc1cccc(c1)B(O)O.O=C=NC.C=C.C=C
• InChI: InChI=1S/C7H9BO2.C2H3NO.2C2H4/c1-6-3-2-4-7(5-6)8(9)10;1-3-2-4;2*1-2/h2-5,9-10H,1H3;1H3;2*1-2H2
• InChIKey: QRRRICXWAOJLGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-methylphenyl)boronic acid; bis(ethene); isocyanatomethane
• IUPAC Traditional name: 3-methylphenylboronic acid bis(ethylene) methyl isocyanate
• Synonyms: 3-(Di-n-propylaminocarbonyl)phenylboronic acid; 3-(Di-n-propylcarbamoyl)benzeneboronic acid; 3-(二丙基氨甲酰基)苯硼酸

Database IDs

• CAS Number: 850567-39-4
• MDL Number: MFCD06659889
• PubChem SID: 180683904
• PubChem CID: 73995541

CALCULATED PROPERTIES

• Acid pKa: 8.776138
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1067715
• LogD (pH = 7.4): 2.0892034
• Log P: 2.107
• Molar Refractivity: 35.6447 cm^3
• Polarizability: 15.298083 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118-120°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%