[4-(butanoyloxy)phenyl]boronic acid

• ChemBase ID: 296552
• Molecular Formular: C10H13BO4
• Molecular Mass: 208.01882
• Monoisotopic Mass: 208.0906893
• SMILES: B(c1ccc(cc1)OC(=O)CCC)(O)O
• Canonical SMILES: CCCC(=O)Oc1ccc(cc1)B(O)O
• InChI: InChI=1S/C10H13BO4/c1-2-3-10(12)15-9-6-4-8(5-7-9)11(13)14/h4-7,13-14H,2-3H2,1H3
• InChIKey: BWQMQSLUEUJXQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(butanoyloxy)phenyl]boronic acid
• IUPAC Traditional name: 4-(butanoyloxy)phenylboronic acid
• Synonyms: 4-(n-Propoxycarbonyl)phenylboronic acid; n-Propyl 4-boronobenzoate; 4-(n-Propoxycarbonyl)benzeneboronic acid; (4-正丙氧羰基)苯硼酸

Database IDs

• CAS Number: 91062-38-3
• MDL Number: MFCD06659852
• PubChem SID: 180682083
• PubChem CID: 73995104

CALCULATED PROPERTIES

• Acid pKa: 8.790799
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.162979
• LogD (pH = 7.4): 2.1459825
• Log P: 2.1632
• Molar Refractivity: 50.9638 cm^3
• Polarizability: 21.653093 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121-123°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• 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%