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408492-28-4 molecular structure
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2-(3-iodophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

ChemBase ID: 140974
Molecular Formular: C12H16BIO2
Molecular Mass: 329.96971
Monoisotopic Mass: 330.02880815
SMILES and InChIs

SMILES:
B1(OC(C(O1)(C)C)(C)C)c1cccc(c1)I
Canonical SMILES:
Ic1cccc(c1)B1OC(C(O1)(C)C)(C)C
InChI:
InChI=1S/C12H16BIO2/c1-11(2)12(3,4)16-13(15-11)9-6-5-7-10(14)8-9/h5-8H,1-4H3
InChIKey:
HSHFNMSHDHAHDN-UHFFFAOYSA-N

Cite this record

CBID:140974 http://www.chembase.cn/molecule-140974.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3-iodophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
IUPAC Traditional name
2-(3-iodophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Synonyms
2-(3-Iodophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
3-Iodophenylboronic acid pinacol ester
3-Iodobenzeneboronic acid pinacol ester
3-Iodophenylboronic acid pinacol ester
2-(3-碘苯基)-4,4,5,5-四甲基-1,3,2-二氧杂硼烷
3-碘苯硼酸频哪酯
CAS Number
408492-28-4
MDL Number
MFCD09953498
PubChem SID
162235210
PubChem CID
11313483

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11313483 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.891  LogD (pH = 7.4) 4.891 
Log P 4.891  Molar Refractivity 69.0756 cm3
Polarizability 29.045519 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)
Melting Point
70-72°C expand Show data source
70-75 °C expand Show data source
Storage Warning
Light Sensitive expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22 expand Show data source
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H413 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C12H16BIO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 699462 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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