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356570-52-0 molecular structure
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4,4,5,5-tetramethyl-2-[(4-methylphenyl)methyl]-1,3,2-dioxaborolane

ChemBase ID: 139850
Molecular Formular: C14H21BO2
Molecular Mass: 232.12634
Monoisotopic Mass: 232.16346031
SMILES and InChIs

SMILES:
B1(OC(C(O1)(C)C)(C)C)Cc1ccc(cc1)C
Canonical SMILES:
Cc1ccc(cc1)CB1OC(C(O1)(C)C)(C)C
InChI:
InChI=1S/C14H21BO2/c1-11-6-8-12(9-7-11)10-15-16-13(2,3)14(4,5)17-15/h6-9H,10H2,1-5H3
InChIKey:
IRKUSKILEFQOJQ-UHFFFAOYSA-N

Cite this record

CBID:139850 http://www.chembase.cn/molecule-139850.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,4,5,5-tetramethyl-2-[(4-methylphenyl)methyl]-1,3,2-dioxaborolane
IUPAC Traditional name
4,4,5,5-tetramethyl-2-[(4-methylphenyl)methyl]-1,3,2-dioxaborolane
Synonyms
2-(4-Methylbenzyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
4-Methylbenzylboronic acid pinacol ester
2-(4-甲基苄基)-4,4,5,5-四甲基-1,3,2-二氧杂硼烷
4-甲基苄基硼酸频哪醇酯
CAS Number
356570-52-0
MDL Number
MFCD08276847
PubChem SID
162234098
24884628
PubChem CID
16218149

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
663298 external link Add to cart Please log in.
Data Source Data ID
PubChem 16218149 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.3233  LogD (pH = 7.4) 4.3233 
Log P 4.3233  Molar Refractivity 65.7553 cm3
Polarizability 27.64503 Å3 Polar Surface Area 18.46 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
95 °C/1 mmHg expand Show data source
Flash Point
>110 °C expand Show data source
>230 °F expand Show data source
Density
0.953 g/mL at 25 °C expand Show data source
Refractive Index
n20/D 1.489 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 expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C14H21BO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 663298 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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