[4-(prop-2-en-1-yloxy)phenyl]boronic acid

• ChemBase ID: 57538
• Molecular Formular: C9H11BO3
• Molecular Mass: 177.99284
• Monoisotopic Mass: 178.08012461
• SMILES: c1c(ccc(c1)B(O)O)OCC=C
• Canonical SMILES: OB(c1ccc(cc1)OCC=C)O
• InChI: InChI=1S/C9H11BO3/c1-2-7-13-9-5-3-8(4-6-9)10(11)12/h2-6,11-12H,1,7H2
• InChIKey: HOFUGGFJBSCHEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(prop-2-en-1-yloxy)phenyl]boronic acid
• IUPAC Traditional name: 4-(prop-2-en-1-yloxy)phenylboronic acid
• Synonyms: [4-(Allyloxy)phenyl]boronic acid

Database IDs

• CAS Number: 1117776-68-7
• MDL Number: MFCD11103728
• PubChem SID: 162062301
• PubChem CID: 21183153

CALCULATED PROPERTIES

• Acid pKa: 8.876154
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1275184
• LogD (pH = 7.4): 2.1135051
• Log P: 2.1277
• Molar Refractivity: 46.2294 cm^3
• Polarizability: 19.489687 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false