Home > Compound List > Compound details
6881-57-8 molecular structure
click picture or here to close

benzylphosphonic acid

ChemBase ID: 74885
Molecular Formular: C7H9O3P
Molecular Mass: 172.118321
Monoisotopic Mass: 172.02893078
SMILES and InChIs

SMILES:
P(=O)(O)(Cc1ccccc1)O
Canonical SMILES:
OP(=O)(Cc1ccccc1)O
InChI:
InChI=1S/C7H9O3P/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,8,9,10)
InChIKey:
OGBVRMYSNSKIEF-UHFFFAOYSA-N

Cite this record

CBID:74885 http://www.chembase.cn/molecule-74885.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
benzylphosphonic acid
IUPAC Traditional name
benzylphosphonic acid
Synonyms
Benzylphosphonic acid
Phenylmethylphosphonic acid
Benzylphosphonic acid
Phenylmethanephosphonic acid
alpha-Toluenephosphonic acid
苄基磷酸
CAS Number
6881-57-8
MDL Number
MFCD00039519
Beilstein Number
2519318
PubChem SID
162039803
PubChem CID
81312

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.7334374  H Acceptors
H Donor LogD (pH = 5.5) -1.7468 
LogD (pH = 7.4) -1.8203443  Log P 0.5451251 
Molar Refractivity 41.9144 cm3 Polarizability 16.386345 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
165-166°C expand Show data source
166-172°C expand Show data source
173-178 °C expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
UN3261 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
III expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
20-26-36/37/39-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Hazard statements
H314-H318 expand Show data source
GHS Precautionary statements
P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Empirical Formula (Hill Notation)
C7H9O3P expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02159893 external link
Purity: 98%
Structural mimic of phosphotyrosine. Inhibits bovine heart tyrosine-protein phosphatase. Not cell permeable.
MP Biomedicals - 05212787 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 737887 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Zhand, Z.-Y. and Van Etten, R.L., Arch. Biochem. Biophys. , 282 : 39, (1990).
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle