(2E)-3-[2-(dihydroxyboranyl)phenyl]prop-2-enoic acid

• ChemBase ID: 302458
• Molecular Formular: C9H9BO4
• Molecular Mass: 191.97636
• Monoisotopic Mass: 192.05938917
• SMILES: B(c1ccccc1/C=C/C(=O)O)(O)O
• Canonical SMILES: OC(=O)/C=C/c1ccccc1B(O)O
• InChI: InChI=1S/C9H9BO4/c11-9(12)6-5-7-3-1-2-4-8(7)10(13)14/h1-6,13-14H,(H,11,12)/b6-5+
• InChIKey: OPFDGNUJQALQFL-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[2-(dihydroxyboranyl)phenyl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[2-(dihydroxyboranyl)phenyl]prop-2-enoic acid
• Synonyms: 2-Boronocinnamic acid; 2-(2-Carboxyvinyl)benzeneboronic acid; 2-(2-羧基乙烯)苯硼酸

Database IDs

• CAS Number: 374105-86-9
• EC Number: 000-000-0
• MDL Number: MFCD02093067

CALCULATED PROPERTIES

• Acid pKa: 3.675627
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.16918163
• LogD (pH = 7.4): -1.4293948
• Log P: 1.9943
• Molar Refractivity: 47.6054 cm^3
• Polarizability: 19.416069 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170-172°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: 98%