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1313760-77-8 molecular structure
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[2-(cyclohexyloxy)phenyl]boronic acid

ChemBase ID: 285938
Molecular Formular: C12H17BO3
Molecular Mass: 220.07258
Monoisotopic Mass: 220.1270748
SMILES and InChIs

SMILES:
c1(B(O)O)c(OC2CCCCC2)cccc1
Canonical SMILES:
OB(c1ccccc1OC1CCCCC1)O
InChI:
InChI=1S/C12H17BO3/c14-13(15)11-8-4-5-9-12(11)16-10-6-2-1-3-7-10/h4-5,8-10,14-15H,1-3,6-7H2
InChIKey:
ASBLZMXOCYWQBZ-UHFFFAOYSA-N

Cite this record

CBID:285938 http://www.chembase.cn/molecule-285938.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[2-(cyclohexyloxy)phenyl]boronic acid
IUPAC Traditional name
2-(cyclohexyloxy)phenylboronic acid
Synonyms
[2-(cyclohexyloxy)phenyl]boranediol
(2-(Cyclohexyloxy)phenyl)boronic acid
CAS Number
1313760-77-8
MDL Number
MFCD11103726
PubChem SID
180671469
PubChem CID
43145292

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 43145292 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.416597  H Acceptors
H Donor LogD (pH = 5.5) 2.9716768 
LogD (pH = 7.4) 2.9324942  Log P 2.9722 
Molar Refractivity 58.0809 cm3 Polarizability 24.529854 Å3
Polar Surface Area 49.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
3.545 expand Show data source
Purity
95% expand Show data source
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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