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

• ChemBase ID: 75174
• Molecular Formular: C14H19BO4
• Molecular Mass: 262.10926
• Monoisotopic Mass: 262.13763949
• SMILES: O=C(C)Oc1cc(ccc1)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: CC(=O)Oc1cccc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C14H19BO4/c1-10(16)17-12-8-6-7-11(9-12)15-18-13(2,3)14(4,5)19-15/h6-9H,1-5H3
• InChIKey: YJDMBSCTYDVXPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl acetate
• IUPAC Traditional name: 3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl acetate
• Synonyms: 3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl acetate; 3-Acetoxybenzeneboronic acid, pinacol ester; 3-Acetoxyphenylboronic acid pinacol ester; 3-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)PHENYL ACETATE; 醋酸-3-(4,4,5,5-四甲基-1,3,2-二氧杂硼烷-2-基)苯酯; 3-乙酰氧基苯硼酸频哪醇酯

Database IDs

• CAS Number: 480424-69-9
• MDL Number: MFCD03453061
• PubChem SID: 162040092; 24880533
• PubChem CID: 2774002

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3993
• LogD (pH = 7.4): 3.3993
• Log P: 3.3993
• Molar Refractivity: 66.8455 cm^3
• Polarizability: 28.425503 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36-40 °C(lit.); 40-42.5°C
• Boiling Point: 116-120°C/0.05mm
• Flash Point: >113 °C; >235.4 °F

Safety Information

• Storage Warning: Irritant/Air Sensitive/Store under Argon
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%; 98%
• Linear Formula: C6H4OCOCH3BO2C2(CH3)4

DETAILS

Sigma Aldrich - 570192

Packaging
1, 5 g in glass bottle