{4-[(1E)-4-(formyloxy)but-1-en-1-yl]phenyl}boronic acid

• ChemBase ID: 298186
• Molecular Formular: C11H13BO4
• Molecular Mass: 220.02952
• Monoisotopic Mass: 220.0906893
• SMILES: B(c1ccc(cc1)/C=C/CCOC=O)(O)O
• Canonical SMILES: OB(c1ccc(cc1)/C=C/CCOC=O)O
• InChI: InChI=1S/C11H13BO4/c13-9-16-8-2-1-3-10-4-6-11(7-5-10)12(14)15/h1,3-7,9,14-15H,2,8H2/b3-1+
• InChIKey: JXUVNTXEFJSNOK-HNQUOIGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(1E)-4-(formyloxy)but-1-en-1-yl]phenyl}boronic acid
• IUPAC Traditional name: 4-[(1E)-4-(formyloxy)but-1-en-1-yl]phenylboronic acid
• Synonyms: Ethyl 4-boronocinnamate; 4-(trans-3-Ethoxy-3-oxo-1-propen-1-yl)benzeneboronic acid; 4-(反式-3-乙氧基-3-羰基-1-丙烯-1-基)苯硼酸

Database IDs

• CAS Number: 850568-49-9
• MDL Number: MFCD04115651
• PubChem SID: 180683717
• PubChem CID: 73995381

CALCULATED PROPERTIES

• Acid pKa: 8.789072
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1641781
• LogD (pH = 7.4): 2.1471152
• Log P: 2.1644
• Molar Refractivity: 57.154 cm^3
• Polarizability: 23.339348 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130-134°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: 96%