[4-(isocyanatomethyl)phenyl]boronic acid; propane

• ChemBase ID: 298307
• Molecular Formular: C11H16BNO3
• Molecular Mass: 221.06064
• Monoisotopic Mass: 221.12232378
• SMILES: B(c1ccc(cc1)CN=C=O)(O)O.CCC
• Canonical SMILES: OB(c1ccc(cc1)CN=C=O)O.CCC
• InChI: InChI=1S/C8H8BNO3.C3H8/c11-6-10-5-7-1-3-8(4-2-7)9(12)13;1-3-2/h1-4,12-13H,5H2;3H2,1-2H3
• InChIKey: MYBAYADPVOTGCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(isocyanatomethyl)phenyl]boronic acid; propane
• IUPAC Traditional name: 4-(isocyanatomethyl)phenylboronic acid; propane
• Synonyms: 4-(Diethylaminocarbonyl)phenylboronic acid; 4-(Diethylcarbamoyl)benzeneboronic acid; 4-(二乙基氨甲酰基)苯硼酸

Database IDs

• CAS Number: 389621-80-1
• MDL Number: MFCD03411949
• PubChem SID: 180683838
• PubChem CID: 73995473

CALCULATED PROPERTIES

• Acid pKa: 8.747459
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1556557
• LogD (pH = 7.4): 1.1369146
• Log P: 1.1559
• Molar Refractivity: 42.4963 cm^3
• Polarizability: 17.723816 Å^3
• Polar Surface Area: 69.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138-142°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%