(2E)-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol

• ChemBase ID: 804412
• Molecular Formular: C9H17BO3
• Molecular Mass: 184.04048
• Monoisotopic Mass: 184.1270748
• SMILES: C(/C=C/B1OC(C(O1)(C)C)(C)C)O
• Canonical SMILES: OC/C=C/B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C9H17BO3/c1-8(2)9(3,4)13-10(12-8)6-5-7-11/h5-6,11H,7H2,1-4H3/b6-5+
• InChIKey: RLTDGBMRNFUOPQ-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
• IUPAC Traditional name: (2E)-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
• Synonyms: (E)-3-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-2-PROPEN-1-OL

Database IDs

• CAS Number: 608534-39-0

CALCULATED PROPERTIES

• Acid pKa: 15.628634
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.868
• LogD (pH = 7.4): 1.868
• Log P: 1.868
• Molar Refractivity: 47.1693 cm^3
• Polarizability: 20.324768 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%