Home > Compound List > Compound details
1310403-85-0 molecular structure
click picture or here to close

1-phenyl-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole

ChemBase ID: 142393
Molecular Formular: C16H20BNO2
Molecular Mass: 269.1465
Monoisotopic Mass: 269.15870929
SMILES and InChIs

SMILES:
B1(OC(C(O1)(C)C)(C)C)c1cccn1c1ccccc1
Canonical SMILES:
CC1(C)OB(OC1(C)C)c1cccn1c1ccccc1
InChI:
InChI=1S/C16H20BNO2/c1-15(2)16(3,4)20-17(19-15)14-11-8-12-18(14)13-9-6-5-7-10-13/h5-12H,1-4H3
InChIKey:
VNVCVJBYXTXQRQ-UHFFFAOYSA-N

Cite this record

CBID:142393 http://www.chembase.cn/molecule-142393.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-phenyl-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole
IUPAC Traditional name
1-phenyl-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole
Synonyms
1-Phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole
1-Phenylpyrrole-2-boronic acid pinacol ester
1-苯基吡咯-2-硼酸频哪醇酯
CAS Number
1310403-85-0
MDL Number
MFCD15144792
PubChem SID
162236623
PubChem CID
71310728

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
709867 external link Add to cart Please log in.
Data Source Data ID
PubChem 71310728 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.3583  LogD (pH = 7.4) 4.3583 
Log P 4.3583  Molar Refractivity 84.7188 cm3
Polarizability 32.02279 Å3 Polar Surface Area 23.39 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
123-127 °C expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
95% expand Show data source
Empirical Formula (Hill Notation)
C16H20BNO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 709867 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle