2-methylpropane; [3-(1-isocyanatoethyl)phenyl]boronic acid

• ChemBase ID: 298158
• Molecular Formular: C13H20BNO3
• Molecular Mass: 249.1138
• Monoisotopic Mass: 249.15362391
• SMILES: B(c1cccc(c1)C(C)N=C=O)(O)O.CC(C)C
• Canonical SMILES: CC(C)C.O=C=NC(c1cccc(c1)B(O)O)C
• InChI: InChI=1S/C9H10BNO3.C4H10/c1-7(11-6-12)8-3-2-4-9(5-8)10(13)14;1-4(2)3/h2-5,7,13-14H,1H3;4H,1-3H3
• InChIKey: YNSJPXSKDDUAFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpropane; [3-(1-isocyanatoethyl)phenyl]boronic acid
• IUPAC Traditional name: 3-(1-isocyanatoethyl)phenylboronic acid; isobutane
• Synonyms: 3-(Diisopropylaminocarbonyl)phenylboronic acid; 3-(Diisopropylcarbamoyl)benzeneboronic acid; 3-(二异丙基氨甲酰基)苯硼酸

Database IDs

• CAS Number: 850567-40-7
• MDL Number: MFCD06659890
• PubChem SID: 180683689
• PubChem CID: 73995357

CALCULATED PROPERTIES

• Acid pKa: 8.723535
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5687419
• LogD (pH = 7.4): 1.5489638
• Log P: 1.569
• Molar Refractivity: 46.9151 cm^3
• Polarizability: 19.557772 Å^3
• Polar Surface Area: 69.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170-174°C

Safety Information

• Storage Warning: Moisture Sensitive
• 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%