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13826-27-2 molecular structure
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2-(2H-1,3,2-benzodioxaborol-2-yl)-2H-1,3,2-benzodioxaborole

ChemBase ID: 148497
Molecular Formular: C12H8B2O4
Molecular Mass: 237.81152
Monoisotopic Mass: 238.06086954
SMILES and InChIs

SMILES:
B1(Oc2ccccc2O1)B1Oc2ccccc2O1
Canonical SMILES:
c1ccc2c(c1)OB(O2)B1Oc2c(O1)cccc2
InChI:
InChI=1S/C12H8B2O4/c1-2-6-10-9(5-1)15-13(16-10)14-17-11-7-3-4-8-12(11)18-14/h1-8H
InChIKey:
WYBQOWXCLDXZNR-UHFFFAOYSA-N

Cite this record

CBID:148497 http://www.chembase.cn/molecule-148497.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2H-1,3,2-benzodioxaborol-2-yl)-2H-1,3,2-benzodioxaborole
IUPAC Traditional name
2-(1,3,2-benzodioxaborol-2-yl)-1,3,2-benzodioxaborole
Synonyms
2,2′-Bi-1,3,2-benzodioxaborole
Bis(catecholato)diboron
2,2'-Bibenzo[d][1,3,2]dioxaborole
2,2′-二-1,3,2-苯并二氧硼烷
双联邻苯二酚硼酸酯
CAS Number
13826-27-2
MDL Number
MFCD09842343
PubChem SID
24870892
162242672
PubChem CID
3488065

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3488065 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.3088  LogD (pH = 7.4) 4.3088 
Log P 3.4888  Molar Refractivity 101.9404 cm3
Polarizability 26.49664 Å3 Polar Surface Area 52.56 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
189-196 °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
95+% expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C12H8B2O4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 473286 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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