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137174-84-6 molecular structure
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[(pentafluorophenyl)methyl]phosphonic acid

ChemBase ID: 144198
Molecular Formular: C7H4F5O3P
Molecular Mass: 262.070637
Monoisotopic Mass: 261.98182172
SMILES and InChIs

SMILES:
C(c1c(c(c(c(c1F)F)F)F)F)P(=O)(O)O
Canonical SMILES:
Fc1c(CP(=O)(O)O)c(F)c(c(c1F)F)F
InChI:
InChI=1S/C7H4F5O3P/c8-3-2(1-16(13,14)15)4(9)6(11)7(12)5(3)10/h1H2,(H2,13,14,15)
InChIKey:
NTUQIHXUWNQRPZ-UHFFFAOYSA-N

Cite this record

CBID:144198 http://www.chembase.cn/molecule-144198.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(pentafluorophenyl)methyl]phosphonic acid
IUPAC Traditional name
(pentafluorophenyl)methylphosphonic acid
Synonyms
2,3,4,5,6-Pentafluorobenzylphosphonic acid
CAS Number
137174-84-6
MDL Number
MFCD19053169
PubChem SID
162238415
PubChem CID
15122078

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
737917 external link Add to cart Please log in.
Data Source Data ID
PubChem 15122078 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.7298646  H Acceptors
H Donor LogD (pH = 5.5) -1.0120705 
LogD (pH = 7.4) -1.0858705  Log P 1.2799785 
Molar Refractivity 42.9964 cm3 Polarizability 15.961598 Å3
Polar Surface Area 57.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
228-233 °C expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H314 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338-P310 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C7H4F5O3P expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 737917 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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