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480424-68-8 molecular structure
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2-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl acetate

ChemBase ID: 75173
Molecular Formular: C14H19BO4
Molecular Mass: 262.10926
Monoisotopic Mass: 262.13763949
SMILES and InChIs

SMILES:
O=C(C)Oc1ccccc1B1OC(C(O1)(C)C)(C)C
Canonical SMILES:
CC(=O)Oc1ccccc1B1OC(C(O1)(C)C)(C)C
InChI:
InChI=1S/C14H19BO4/c1-10(16)17-12-9-7-6-8-11(12)15-18-13(2,3)14(4,5)19-15/h6-9H,1-5H3
InChIKey:
KFBOKXXUJHAZIH-UHFFFAOYSA-N

Cite this record

CBID:75173 http://www.chembase.cn/molecule-75173.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl acetate
IUPAC Traditional name
2-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl acetate
Synonyms
2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl acetate
2-Acetoxybenzeneboronic acid, pinacol ester
2-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)PHENYL ACETATE
2-Acetoxyphenylboronic acid pinacol ester
醋酸-2-(4,4,5,5-四甲基-1,3,2-二氧杂硼烷-2-基)苯酯
2-乙酰氧基苯硼酸频哪醇酯
CAS Number
480424-68-8
MDL Number
MFCD03453062
PubChem SID
24880532
162040091
PubChem CID
2774001

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2774001 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.3993  LogD (pH = 7.4) 3.3993 
Log P 3.3993  Molar Refractivity 66.8455 cm3
Polarizability 28.427633 Å3 Polar Surface Area 44.76 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
46.7-47.4°C expand Show data source
47-51 °C(lit.) expand Show data source
Flash Point
110 °C expand Show data source
230 °F expand Show data source
Storage Warning
Irritant/Air Sensitive/Store under Argon expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
98% expand Show data source
Linear Formula
C6H4OCOCH3BO2C2(CH3)4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 570184 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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