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51067-38-0 molecular structure
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(4-phenoxyphenyl)boronic acid

ChemBase ID: 10047
Molecular Formular: C12H11BO3
Molecular Mass: 214.02494
Monoisotopic Mass: 214.08012461
SMILES and InChIs

SMILES:
c1c(ccc(c1)Oc1ccccc1)B(O)O
Canonical SMILES:
OB(c1ccc(cc1)Oc1ccccc1)O
InChI:
InChI=1S/C12H11BO3/c14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11/h1-9,14-15H
InChIKey:
KFXUHRXGLWUOJT-UHFFFAOYSA-N

Cite this record

CBID:10047 http://www.chembase.cn/molecule-10047.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4-phenoxyphenyl)boronic acid
IUPAC Traditional name
4-phenoxyphenylboronic acid
Synonyms
4-Phenoxyphenylboronic acid
(4-Phenoxyphenyl)boronic acid
4-Phenoxyphenylboronic acid
4-Phenoxybenzeneboronic acid 98%
4-苯氧基苯硼酸
CAS Number
51067-38-0
MDL Number
MFCD00093312
PubChem SID
24871550
160973354
PubChem CID
2734377

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.831597  H Acceptors
H Donor LogD (pH = 5.5) 3.0685987 
LogD (pH = 7.4) 3.0530987  Log P 3.0688 
Molar Refractivity 56.8443 cm3 Polarizability 23.863329 Å3
Polar Surface Area 49.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
141-145 °C(lit.) expand Show data source
141-145°C expand Show data source
Partition Coefficient
2.531 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
false expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥95.0% expand Show data source
95+% expand Show data source
97% expand Show data source
98% expand Show data source
Linear Formula
C6H5OC6H4B(OH)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 480142 external link
Other Notes
Contains varying amounts of anhydride
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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