2-methoxy-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl acetate

• ChemBase ID: 75155
• Molecular Formular: C15H21BO5
• Molecular Mass: 292.13524
• Monoisotopic Mass: 292.14820417
• SMILES: B1(c2cc(c(cc2)OC(=O)C)OC)OC(C)(C)C(O1)(C)C
• Canonical SMILES: COc1cc(ccc1OC(=O)C)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C15H21BO5/c1-10(17)19-12-8-7-11(9-13(12)18-6)16-20-14(2,3)15(4,5)21-16/h7-9H,1-6H3
• InChIKey: SQWMSVLBTLTANH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl acetate
• IUPAC Traditional name: 2-methoxy-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl acetate
• Synonyms: 2-Methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl acetate; 2-Methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl acetate; 4-Acetoxy-3-methoxyphenylboronic acid pinacol ester; 醋酸-2-甲氧基-4-(4,4,5,5-四甲基-1,3,2-二氧杂硼烷-2-基)苯酯; 4-乙酰氧基-3-甲氧基苯硼酸频哪醇酯

Database IDs

• CAS Number: 811841-45-9
• MDL Number: MFCD03789257
• PubChem SID: 24881512; 162040073
• PubChem CID: 2773975

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1466
• LogD (pH = 7.4): 3.1466
• Log P: 3.1466
• Molar Refractivity: 73.3087 cm^3
• Polarizability: 30.955648 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132-136 °C(lit.)

Safety Information

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

Product Information

• Purity: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C15H21BO5

DETAILS

Sigma Aldrich - 594474

Packaging
1, 5 g in glass bottle