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214360-46-0 molecular structure
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3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

ChemBase ID: 75167
Molecular Formular: C13H16BNO2
Molecular Mass: 229.08264
Monoisotopic Mass: 229.12740916
SMILES and InChIs

SMILES:
B1(c2cc(ccc2)C#N)OC(C(O1)(C)C)(C)C
Canonical SMILES:
N#Cc1cccc(c1)B1OC(C(O1)(C)C)(C)C
InChI:
InChI=1S/C13H16BNO2/c1-12(2)13(3,4)17-14(16-12)11-7-5-6-10(8-11)9-15/h5-8H,1-4H3
InChIKey:
FIGQEPXOSAFKTA-UHFFFAOYSA-N

Cite this record

CBID:75167 http://www.chembase.cn/molecule-75167.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
IUPAC Traditional name
3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
Synonyms
3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
3-Cyanobenzeneboronic acid, pinacol ester
3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
3-Cyanophenylboronic acid pinacol ester
3-(4,4,5,5-四甲基-1,3,2-二氧杂环戊硼烷-2-基)苯甲腈
3-氰基苯硼酸频哪醇酯
CAS Number
214360-46-0
MDL Number
MFCD03789262
PubChem SID
24880925
162040085
PubChem CID
2760590

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.7154  LogD (pH = 7.4) 3.7154 
Log P 3.7154  Molar Refractivity 61.4347 cm3
Polarizability 25.830812 Å3 Polar Surface Area 42.25 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
78-82 °C(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C13H16BNO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 578401 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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