(3-methylphenyl)boronic acid; isocyanatomethane

• ChemBase ID: 298185
• Molecular Formular: C9H12BNO3
• Molecular Mass: 193.00748
• Monoisotopic Mass: 193.09102365
• SMILES: B(c1cccc(c1)C)(O)O.CN=C=O
• Canonical SMILES: Cc1cccc(c1)B(O)O.O=C=NC
• InChI: InChI=1S/C7H9BO2.C2H3NO/c1-6-3-2-4-7(5-6)8(9)10;1-3-2-4/h2-5,9-10H,1H3;1H3
• InChIKey: GKQNIBIJUUQFTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-methylphenyl)boronic acid; isocyanatomethane
• IUPAC Traditional name: 3-methylphenylboronic acid methyl isocyanate
• Synonyms: 3-(Dimethylaminocarbonyl)phenylboronic acid; 3-(Dimethylcarbamoyl)benzeneboronic acid; 3-(二甲基氨甲酰基)苯硼酸

Database IDs

• CAS Number: 373384-14-6
• MDL Number: MFCD03412066
• PubChem SID: 180683716
• PubChem CID: 71306868

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

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: 96%