{3-[3-(formyloxy)propyl]phenyl}boronic acid

• ChemBase ID: 298164
• Molecular Formular: C10H13BO4
• Molecular Mass: 208.01882
• Monoisotopic Mass: 208.0906893
• SMILES: B(c1cccc(c1)CCCOC=O)(O)O
• Canonical SMILES: O=COCCCc1cccc(c1)B(O)O
• InChI: InChI=1S/C10H13BO4/c12-8-15-6-2-4-9-3-1-5-10(7-9)11(13)14/h1,3,5,7-8,13-14H,2,4,6H2
• InChIKey: KLGIZUJGRDLBOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[3-(formyloxy)propyl]phenyl}boronic acid
• IUPAC Traditional name: 3-[3-(formyloxy)propyl]phenylboronic acid
• Synonyms: 3-(n-Propoxycarbonyl)phenylboronic acid; 3-(n-Propoxycarbonyl)benzeneboronic acid; 3-(正丙氧基羰基)苯硼酸

Database IDs

• CAS Number: 850568-78-4
• MDL Number: MFCD06659851
• PubChem SID: 180683695
• PubChem CID: 59162480

CALCULATED PROPERTIES

• Acid pKa: 8.741957
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7799526
• LogD (pH = 7.4): 1.7609777
• Log P: 1.7802
• Molar Refractivity: 51.4364 cm^3
• Polarizability: 21.672829 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104-108°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: 97%