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269409-99-6 molecular structure
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ethyl 2-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

ChemBase ID: 75150
Molecular Formular: C15H21BO4
Molecular Mass: 276.13584
Monoisotopic Mass: 276.15328955
SMILES and InChIs

SMILES:
B1(c2c(cccc2)C(=O)OCC)OC(C(O1)(C)C)(C)C
Canonical SMILES:
CCOC(=O)c1ccccc1B1OC(C(O1)(C)C)(C)C
InChI:
InChI=1S/C15H21BO4/c1-6-18-13(17)11-9-7-8-10-12(11)16-19-14(2,3)15(4,5)20-16/h7-10H,6H2,1-5H3
InChIKey:
RFBZWPFBCXBBJS-UHFFFAOYSA-N

Cite this record

CBID:75150 http://www.chembase.cn/molecule-75150.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
IUPAC Traditional name
ethyl 2-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
Synonyms
Ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
2-ETHOXYCARBONYLPHENYLBORONIC ACID PINACOL ESTER
2-(Ethoxycarbonyl)phenylboronic acid pinacol ester
2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid ethyl ester
2-(Ethoxycarbonyl)benzeneboronic acid pinacol ester
2-Carboethoxyphenylboronic acid pinacol ester
Ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
2-Ethoxycarbonylphenylboronic acid pinacol ester
2-(4,4,5,5-四甲基-1,3,2-二氧硼戊烷-2-基)苯甲酸乙酯
2-碳乙氧基苯硼酸频哪醇酯
2-乙氧羰基苯硼酸频哪醇酯
CAS Number
269409-99-6
MDL Number
MFCD03453660
PubChem SID
24880531
162040068
PubChem CID
2773962

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.3905  LogD (pH = 7.4) 4.3905 
Log P 4.3905  Molar Refractivity 72.487 cm3
Polarizability 30.260803 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
57-62°C expand Show data source
60-65 °C expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Linear Formula
C6H4COOCH2CH3BO2C2(CH3)4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 570168 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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