{4-[(methoxycarbonyl)amino]phenyl}boronic acid

• ChemBase ID: 74796
• Molecular Formular: C8H10BNO4
• Molecular Mass: 194.9803
• Monoisotopic Mass: 195.07028821
• SMILES: O=C(Nc1ccc(cc1)B(O)O)OC
• Canonical SMILES: COC(=O)Nc1ccc(cc1)B(O)O
• InChI: InChI=1S/C8H10BNO4/c1-14-8(11)10-7-4-2-6(3-5-7)9(12)13/h2-5,12-13H,1H3,(H,10,11)
• InChIKey: ROAKVYQVTMOEGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(methoxycarbonyl)amino]phenyl}boronic acid
• IUPAC Traditional name: 4-[(methoxycarbonyl)amino]phenylboronic acid
• Synonyms: 4-(Methoxycarbonylamino)benzeneboronic acid; 4-(Methoxycarbonylamino)phenylboronic acid; 4-(Methoxycarbonylamino)benzeneboronic acid; 4-(甲氧基羰基氨基)苯硼酸

Database IDs

• CAS Number: 850567-96-3
• MDL Number: MFCD03788425
• PubChem SID: 162039714
• PubChem CID: 2773494

CALCULATED PROPERTIES

• Acid pKa: 8.74335
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.5903535
• LogD (pH = 7.4): 1.571438
• Log P: 1.5906
• Molar Refractivity: 47.0901 cm^3
• Polarizability: 19.14699 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 234-236°C

Safety Information

• Storage Warning: Irritant
• 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: 97%; 98%