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850567-91-8 molecular structure
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[4-(2-methylpropyl)cyclohex-1-en-1-yl]boronic acid

ChemBase ID: 298406
Molecular Formular: C10H19BO2
Molecular Mass: 182.06766
Monoisotopic Mass: 182.14781025
SMILES and InChIs

SMILES:
B(C1=CCC(CC1)CC(C)C)(O)O
Canonical SMILES:
CC(CC1CCC(=CC1)B(O)O)C
InChI:
InChI=1S/C10H19BO2/c1-8(2)7-9-3-5-10(6-4-9)11(12)13/h5,8-9,12-13H,3-4,6-7H2,1-2H3
InChIKey:
AYYUOYPKBBMKIU-UHFFFAOYSA-N

Cite this record

CBID:298406 http://www.chembase.cn/molecule-298406.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[4-(2-methylpropyl)cyclohex-1-en-1-yl]boronic acid
IUPAC Traditional name
4-(2-methylpropyl)cyclohex-1-en-1-ylboronic acid
Synonyms
4-tert-Butylcyclohexene-1-boronic acid
4-叔丁基环己烯-1-硼酸
CAS Number
850567-91-8
MDL Number
MFCD06659856
PubChem SID
180683937
PubChem CID
73995565

DATA SOURCES

DATA SOURCES

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Alfa Aesar
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Data Source Data ID
PubChem 73995565 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.784372  H Acceptors
H Donor LogD (pH = 5.5) 2.4137776 
LogD (pH = 7.4) 2.4120212  Log P 2.4138 
Molar Refractivity 51.4787 cm3 Polarizability 21.406353 Å3
Polar Surface Area 40.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
166-170°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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