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475250-52-3 molecular structure
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2-[(4-methoxyphenyl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

ChemBase ID: 815352
Molecular Formular: C14H21BO3
Molecular Mass: 248.12574
Monoisotopic Mass: 248.15837493
SMILES and InChIs

SMILES:
O1B(OC(C1(C)C)(C)C)Cc1ccc(cc1)OC
Canonical SMILES:
COc1ccc(cc1)CB1OC(C(O1)(C)C)(C)C
InChI:
InChI=1S/C14H21BO3/c1-13(2)14(3,4)18-15(17-13)10-11-6-8-12(16-5)9-7-11/h6-9H,10H2,1-5H3
InChIKey:
HPNLRRQVSZVKHY-UHFFFAOYSA-N

Cite this record

CBID:815352 http://www.chembase.cn/molecule-815352.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(4-methoxyphenyl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
IUPAC Traditional name
2-[(4-methoxyphenyl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Synonyms
2-(4-methoxybenzyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CAS Number
475250-52-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O37623 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.6034  LogD (pH = 7.4) 3.6034 
Log P 3.6034  Molar Refractivity 67.1773 cm3
Polarizability 28.378038 Å3 Polar Surface Area 27.69 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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