(4-methylphenyl)boronic acid; isocyanatomethane

• ChemBase ID: 298430
• Molecular Formular: C9H12BNO3
• Molecular Mass: 193.00748
• Monoisotopic Mass: 193.09102365
• SMILES: B(c1ccc(cc1)C)(O)O.CN=C=O
• Canonical SMILES: OB(c1ccc(cc1)C)O.CN=C=O
• InChI: InChI=1S/C7H9BO2.C2H3NO/c1-6-2-4-7(5-3-6)8(9)10;1-3-2-4/h2-5,9-10H,1H3;1H3
• InChIKey: NGMGDNJPLXDJIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methylphenyl)boronic acid; isocyanatomethane
• IUPAC Traditional name: p-tolueneboronic acid methyl isocyanate
• Synonyms: 4-(Dimethylaminocarbonyl)phenylboronic acid; 4-(Dimethylcarbamoyl)benzeneboronic acid; 4-(二甲基氨甲酰基)苯硼酸

Database IDs

• CAS Number: 405520-68-5
• MDL Number: MFCD02258943
• PubChem SID: 180683961
• PubChem CID: 73995582

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: 130-136°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• 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: 97%