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

• ChemBase ID: 76522
• Molecular Formular: C9H9BO4
• Molecular Mass: 191.97636
• Monoisotopic Mass: 192.05938917
• SMILES: B(c1cc(ccc1)/C=C/C(=O)O)(O)O
• Canonical SMILES: OC(=O)/C=C/c1cccc(c1)B(O)O
• InChI: InChI=1S/C9H9BO4/c11-9(12)5-4-7-2-1-3-8(6-7)10(13)14/h1-6,13-14H,(H,11,12)
• InChIKey: QCHIEOGZUMAQKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[3-(dihydroxyboranyl)phenyl]prop-2-enoic acid; 3-[3-(dihydroxyboranyl)phenyl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[3-(dihydroxyboranyl)phenyl]prop-2-enoic acid; 3-[3-(dihydroxyboranyl)phenyl]prop-2-enoic acid
• Synonyms: 3-(2-CARBOXYVINYL)BENZENEBORONIC ACID; 3-(2-Carboxyvinyl)benzeneboronic acid; 3-Boronocinnamic acid; 3-[-(E)-2-Carboxyvinyl]benzeneboronic acid 97%; 3-(2-羰基乙烯基)苯硼酸

Database IDs

• CAS Number: 216144-91-1
• EC Number: 000-000-0
• MDL Number: MFCD01075738
• PubChem SID: 162041426
• PubChem CID: 5844876

CALCULATED PROPERTIES

• Acid pKa: 3.857993
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.3462037
• LogD (pH = 7.4): -1.3305482
• Log P: 1.9943
• Molar Refractivity: 47.6054 cm^3
• Polarizability: 19.414768 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204-206°C; ca 218°C

Safety Information

• Storage Warning: Irritant/Keep Cold
• 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%; 98%