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214907-33-2 molecular structure
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[(1E)-4-methylpent-1-en-1-yl]boronic acid

ChemBase ID: 296509
Molecular Formular: C6H13BO2
Molecular Mass: 127.97722
Monoisotopic Mass: 128.10086006
SMILES and InChIs

SMILES:
B(/C=C/CC(C)C)(O)O
Canonical SMILES:
OB(/C=C/CC(C)C)O
InChI:
InChI=1S/C6H13BO2/c1-6(2)4-3-5-7(8)9/h3,5-6,8-9H,4H2,1-2H3/b5-3+
InChIKey:
OLTGERMANPOCTC-HWKANZROSA-N

Cite this record

CBID:296509 http://www.chembase.cn/molecule-296509.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(1E)-4-methylpent-1-en-1-yl]boronic acid
IUPAC Traditional name
(1E)-4-methylpent-1-en-1-ylboronic acid
Synonyms
4-Methyl-1-pentenylboronic acid
4-甲基-1-戊烯硼酸
CAS Number
214907-33-2
MDL Number
MFCD01074680
PubChem SID
180682040
PubChem CID
6081507

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 6081507 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.876443  H Acceptors
H Donor LogD (pH = 5.5) 2.0329819 
LogD (pH = 7.4) 2.0315604  Log P 2.033 
Molar Refractivity 34.0356 cm3 Polarizability 14.76328 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
99-102°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 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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