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100888-40-2 molecular structure
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tetradecylboronic acid

ChemBase ID: 302617
Molecular Formular: C14H31BO2
Molecular Mass: 242.20574
Monoisotopic Mass: 242.24171063
SMILES and InChIs

SMILES:
B(CCCCCCCCCCCCCC)(O)O
Canonical SMILES:
CCCCCCCCCCCCCCB(O)O
InChI:
InChI=1S/C14H31BO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h16-17H,2-14H2,1H3
InChIKey:
MCUAMUGSKSODIJ-UHFFFAOYSA-N

Cite this record

CBID:302617 http://www.chembase.cn/molecule-302617.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tetradecylboronic acid
IUPAC Traditional name
tetradecylboronic acid
Synonyms
Myristylboronic acid
n-Tetradecaneboronic acid
1-Tetradecylboronic acid
正十四烷基硼酸
CAS Number
100888-40-2
EC Number
000-000-0
MDL Number
MFCD00093676
Beilstein Number
1757986

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.84498  H Acceptors
H Donor LogD (pH = 5.5) 5.1337047 
LogD (pH = 7.4) 5.1186695  Log P 5.1339 
Molar Refractivity 70.7215 cm3 Polarizability 29.760126 Å3
Polar Surface Area 40.46 Å2 Rotatable Bonds 13 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
72-76°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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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