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865869-28-9 molecular structure
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(4,4-dimethylcyclohex-1-en-1-yl)boronic acid

ChemBase ID: 88835
Molecular Formular: C8H15BO2
Molecular Mass: 154.0145
Monoisotopic Mass: 154.11651012
SMILES and InChIs

SMILES:
B(C1=CCC(CC1)(C)C)(O)O
Canonical SMILES:
OB(C1=CCC(CC1)(C)C)O
InChI:
InChI=1S/C8H15BO2/c1-8(2)5-3-7(4-6-8)9(10)11/h3,10-11H,4-6H2,1-2H3
InChIKey:
HWFBGGLUEZIDOE-UHFFFAOYSA-N

Cite this record

CBID:88835 http://www.chembase.cn/molecule-88835.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4,4-dimethylcyclohex-1-en-1-yl)boronic acid
IUPAC Traditional name
4,4-dimethylcyclohex-1-en-1-ylboronic acid
Synonyms
4,4-Dimethylcyclohexen-1-ylboronic acid 97%
4,4-Dimethylcyclohexene-1-boronic acid
4,4-DIMETHYLCYCLOHEXEN-1-YLBORONIC ACID
4,4-二甲基环己烯-1-硼酸
CAS Number
865869-28-9
MDL Number
MFCD07363758
PubChem SID
162075733
PubChem CID
44119555

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 44119555 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.7238775  LogD (pH = 7.4) 1.7221197 
Log P 1.7239  Molar Refractivity 42.2032 cm3
Polarizability 17.718325 Å3 Polar Surface Area 40.46 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 9.784025 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
152-154°C expand Show data source
152-154°C expand Show data source
Storage Warning
Irritant/Store below -20C 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
96% expand Show data source
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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