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121219-08-7 molecular structure
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[4-(hexyloxy)phenyl]boronic acid

ChemBase ID: 32870
Molecular Formular: C12H19BO3
Molecular Mass: 222.08846
Monoisotopic Mass: 222.14272487
SMILES and InChIs

SMILES:
c1(ccc(cc1)OCCCCCC)B(O)O
Canonical SMILES:
CCCCCCOc1ccc(cc1)B(O)O
InChI:
InChI=1S/C12H19BO3/c1-2-3-4-5-10-16-12-8-6-11(7-9-12)13(14)15/h6-9,14-15H,2-5,10H2,1H3
InChIKey:
XYNVLFGOOWUKQS-UHFFFAOYSA-N

Cite this record

CBID:32870 http://www.chembase.cn/molecule-32870.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[4-(hexyloxy)phenyl]boronic acid
IUPAC Traditional name
4-(hexyloxy)phenylboronic acid
Synonyms
4-(Hexyloxy)benzeneboronic acid
4-Hexyloxyphenylboronic acid
CAS Number
121219-08-7
MDL Number
MFCD04039027
PubChem SID
160996177
PubChem CID
3682148

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.879171  H Acceptors
H Donor LogD (pH = 5.5) 3.3869197 
LogD (pH = 7.4) 3.3730018  Log P 3.3871 
Molar Refractivity 60.1423 cm3 Polarizability 25.258272 Å3
Polar Surface Area 49.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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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