2-[(E)-2-(3-methoxyphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase ID: 142760
• Molecular Formular: C15H21BO3
• Molecular Mass: 260.13644
• Monoisotopic Mass: 260.15837493
• SMILES: B1(OC(C(O1)(C)C)(C)C)/C=C/c1cccc(c1)OC
• Canonical SMILES: COc1cccc(c1)/C=C/B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C15H21BO3/c1-14(2)15(3,4)19-16(18-14)10-9-12-7-6-8-13(11-12)17-5/h6-11H,1-5H3/b10-9+
• InChIKey: MYKJZXRWDIWMDR-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(E)-2-(3-methoxyphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-[(E)-2-(3-methoxyphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: E-2-(3-Methoxyphenyl)vinylboronic acid pinacol ester; trans-2-(3-Methoxyphenyl)vinylboronic acid pinacol ester; E-2-(3-甲氧基苯基)乙烯基硼酸频哪醇酯; 反-2-(3-甲氧基苯基)乙烯基硼酸频哪醇酯

Database IDs

• CAS Number: 871125-68-7
• MDL Number: MFCD07784374
• PubChem SID: 162236986; 24884247
• PubChem CID: 16218022

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.3831
• LogD (pH = 7.4): 4.3831
• Log P: 4.3831
• Molar Refractivity: 71.9528 cm^3
• Polarizability: 30.05859 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36-42 °C(lit.)
• Flash Point: >110 °C; >230 °F

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C15H21BO3

DETAILS

Sigma Aldrich - 656909

Packaging
1, 5 g in glass bottle