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105365-50-2 molecular structure
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(4-hexylphenyl)boronic acid

ChemBase ID: 91489
Molecular Formular: C12H19BO2
Molecular Mass: 206.08906
Monoisotopic Mass: 206.14781025
SMILES and InChIs

SMILES:
B(c1ccc(cc1)CCCCCC)(O)O
Canonical SMILES:
CCCCCCc1ccc(cc1)B(O)O
InChI:
InChI=1S/C12H19BO2/c1-2-3-4-5-6-11-7-9-12(10-8-11)13(14)15/h7-10,14-15H,2-6H2,1H3
InChIKey:
CFYBKGAFWFRFRJ-UHFFFAOYSA-N

Cite this record

CBID:91489 http://www.chembase.cn/molecule-91489.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4-hexylphenyl)boronic acid
IUPAC Traditional name
4-hexylphenylboronic acid
Synonyms
1-Borono-4-(hex-1-yl)benzene
4-(Hex-1-yl)benzeneboronic acid
4-HEXYLPHENYLBORONIC ACID
CAS Number
105365-50-2
MDL Number
MFCD04039029
PubChem SID
162078188
PubChem CID
4197864

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4197864 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.848772  H Acceptors
H Donor LogD (pH = 5.5) 4.0883064 
LogD (pH = 7.4) 4.073397  Log P 4.0885 
Molar Refractivity 58.6497 cm3 Polarizability 24.52266 Å3
Polar Surface Area 40.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Irritant/Keep Cold/Store under Argon expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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