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365564-07-4 molecular structure
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2-(3,5-dimethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

ChemBase ID: 141887
Molecular Formular: C14H21BO4
Molecular Mass: 264.12514
Monoisotopic Mass: 264.15328955
SMILES and InChIs

SMILES:
B1(OC(C(O1)(C)C)(C)C)c1cc(cc(c1)OC)OC
Canonical SMILES:
COc1cc(cc(c1)OC)B1OC(C(O1)(C)C)(C)C
InChI:
InChI=1S/C14H21BO4/c1-13(2)14(3,4)19-15(18-13)10-7-11(16-5)9-12(8-10)17-6/h7-9H,1-6H3
InChIKey:
CZYHRTIJLUONKY-UHFFFAOYSA-N

Cite this record

CBID:141887 http://www.chembase.cn/molecule-141887.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3,5-dimethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
IUPAC Traditional name
2-(3,5-dimethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Synonyms
2-(3,5-Dimethoxy)-phenyl-4,4,5,5-tetramethyl-(1,3,2)-dioxaborolane
3,5-Dimethoxyphenylboronic acid pinacol ester
2-(3,5-二甲氧基)-苯基-4,4,5,5-四甲基-(1,3,2)-二氧杂环硼戊烷
3,5-二甲氧基苯硼酸频哪醇酯
CAS Number
365564-07-4
MDL Number
MFCD05865191
PubChem SID
24882586
162236120
PubChem CID
16217660

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
633909 external link Add to cart Please log in.
Data Source Data ID
PubChem 16217660 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.395  LogD (pH = 7.4) 3.395 
Log P 3.395  Molar Refractivity 68.6395 cm3
Polarizability 29.033497 Å3 Polar Surface Area 36.92 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
90-94 °C(lit.) 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
97% expand Show data source
Empirical Formula (Hill Notation)
C14H21BO4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 633909 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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