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850568-72-8 molecular structure
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2-methyl-1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl formate

ChemBase ID: 298427
Molecular Formular: C17H25BO4
Molecular Mass: 304.189
Monoisotopic Mass: 304.18458968
SMILES and InChIs

SMILES:
B1(OC(C(O1)(C)C)(C)C)c1ccc(cc1)CC(C)(C)OC=O
Canonical SMILES:
O=COC(Cc1ccc(cc1)B1OC(C(O1)(C)C)(C)C)(C)C
InChI:
InChI=1S/C17H25BO4/c1-15(2,20-12-19)11-13-7-9-14(10-8-13)18-21-16(3,4)17(5,6)22-18/h7-10,12H,11H2,1-6H3
InChIKey:
CGGUMLARIABPCX-UHFFFAOYSA-N

Cite this record

CBID:298427 http://www.chembase.cn/molecule-298427.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methyl-1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl formate
IUPAC Traditional name
2-methyl-1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl formate
Synonyms
4-(tert-Butoxycarbonyl)phenylboronic acid pinacol ester
tert-Butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
4-(tert-Butoxycarbonyl)benzeneboronic acid pinacol ester
4-(叔丁氧基羰基)苯硼酸频哪酯
CAS Number
850568-72-8
MDL Number
MFCD03453055
PubChem SID
180683958
PubChem CID
73995580

DATA SOURCES

DATA SOURCES

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Alfa Aesar
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Data Source Data ID
PubChem 73995580 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.1358  LogD (pH = 7.4) 4.1358 
Log P 4.1358  Molar Refractivity 81.002 cm3
Polarizability 33.967846 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
128-132°C expand Show data source
TSCA Listed
expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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