2-methylpropane; [4-(1-isocyanatoethyl)phenyl]boronic acid

• ChemBase ID: 298284
• Molecular Formular: C13H20BNO3
• Molecular Mass: 249.1138
• Monoisotopic Mass: 249.15362391
• SMILES: B(c1ccc(cc1)C(C)N=C=O)(O)O.CC(C)C
• Canonical SMILES: OB(c1ccc(cc1)C(N=C=O)C)O.CC(C)C
• InChI: InChI=1S/C9H10BNO3.C4H10/c1-7(11-6-12)8-2-4-9(5-3-8)10(13)14;1-4(2)3/h2-5,7,13-14H,1H3;4H,1-3H3
• InChIKey: OENZRDYGAHEIJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpropane; [4-(1-isocyanatoethyl)phenyl]boronic acid
• IUPAC Traditional name: 4-(1-isocyanatoethyl)phenylboronic acid; isobutane
• Synonyms: 4-(Diisopropylaminocarbonyl)phenylboronic acid; 4-(Diisopropylcarbamoyl)benzeneboronic acid; 4-(二乙丙基氨甲酰基)苯硼酸

Database IDs

• CAS Number: 850568-33-1
• MDL Number: MFCD06659884
• PubChem SID: 180683815
• PubChem CID: 73995454

CALCULATED PROPERTIES

• Acid pKa: 8.746777
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5687554
• LogD (pH = 7.4): 1.5499854
• Log P: 1.569
• Molar Refractivity: 46.9151 cm^3
• Polarizability: 19.557713 Å^3
• Polar Surface Area: 69.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 228-234°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%