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4724-47-4 molecular structure
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octadecylphosphonic acid

ChemBase ID: 128696
Molecular Formular: C18H39O3P
Molecular Mass: 334.474221
Monoisotopic Mass: 334.26368174
SMILES and InChIs

SMILES:
CCCCCCCCCCCCCCCCCCP(=O)(O)O
Canonical SMILES:
CCCCCCCCCCCCCCCCCCP(=O)(O)O
InChI:
InChI=1S/C18H39O3P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(19,20)21/h2-18H2,1H3,(H2,19,20,21)
InChIKey:
FTMKAMVLFVRZQX-UHFFFAOYSA-N

Cite this record

CBID:128696 http://www.chembase.cn/molecule-128696.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
octadecylphosphonic acid
IUPAC Traditional name
octadecylphosphonic acid
Synonyms
n-Octadecylphosphonic acid
Octadecylphosphonic acid
ODPA
n-Octadecylphosphonic acid
Octadecylphosphonic acid
正十八烷基磷酸
磷酸正十八酯
十八烷基膦酸
CAS Number
4724-47-4
EC Number
225-216-4
MDL Number
MFCD00015838
PubChem SID
162223002
PubChem CID
78451
Wikipedia Title
Octadecylphosphonic_acid

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.810562  H Acceptors
H Donor LogD (pH = 5.5) 3.6768513 
LogD (pH = 7.4) 3.6082046  Log P 5.965865 
Molar Refractivity 95.5894 cm3 Polarizability 38.033096 Å3
Polar Surface Area 57.53 Å2 Rotatable Bonds 17 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
Crystalline expand Show data source
Melting Point
92-98°C expand Show data source
95-100 °C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 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
Empirical Formula (Hill Notation)
C18H39O3P expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 715166 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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