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54731-72-5 molecular structure
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dimethyl (2-hydroxyethyl)phosphonate

ChemBase ID: 74975
Molecular Formular: C4H11O4P
Molecular Mass: 154.101501
Monoisotopic Mass: 154.03949546
SMILES and InChIs

SMILES:
P(=O)(OC)(OC)CCO
Canonical SMILES:
OCCP(=O)(OC)OC
InChI:
InChI=1S/C4H11O4P/c1-7-9(6,8-2)4-3-5/h5H,3-4H2,1-2H3
InChIKey:
TZPPDWDHNIMTDQ-UHFFFAOYSA-N

Cite this record

CBID:74975 http://www.chembase.cn/molecule-74975.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
dimethyl (2-hydroxyethyl)phosphonate
IUPAC Traditional name
dimethyl 2-hydroxyethylphosphonate
Synonyms
2-(Dimethoxyphosphoryl)ethan-1-ol
2-(Diethylphosphono)ethan-1-ol
Dimethyl (2-hydroxyethyl)phosphonate
CAS Number
54731-72-5
MDL Number
MFCD00043376
PubChem SID
162039893
PubChem CID
2733833

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR10764 external link Add to cart Please log in.
Data Source Data ID
PubChem 2733833 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.719772  H Acceptors
H Donor LogD (pH = 5.5) -0.8502999 
LogD (pH = 7.4) -0.8502999  Log P -0.8502999 
Molar Refractivity 32.5587 cm3 Polarizability 13.565316 Å3
Polar Surface Area 55.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Boiling Point
89-104°C/0.1mm expand Show data source
Flash Point
192°C expand Show data source
Density
1.247 expand Show data source
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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