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2799-58-8 molecular structure
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bis(2-chloroethyl) methylphosphonate

ChemBase ID: 151465
Molecular Formular: C5H11Cl2O3P
Molecular Mass: 221.018801
Monoisotopic Mass: 219.9822862
SMILES and InChIs

SMILES:
CP(=O)(OCCCl)OCCCl
Canonical SMILES:
ClCCOP(=O)(OCCCl)C
InChI:
InChI=1S/C5H11Cl2O3P/c1-11(8,9-4-2-6)10-5-3-7/h2-5H2,1H3
InChIKey:
IPTIBLAAEZFRHZ-UHFFFAOYSA-N

Cite this record

CBID:151465 http://www.chembase.cn/molecule-151465.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
bis(2-chloroethyl) methylphosphonate
IUPAC Traditional name
bis(2-chloroethyl) methylphosphonate
Synonyms
Bis(2-chloroethyl) methylphosphonate
双(2-氯乙基)甲基膦酸酯
CAS Number
2799-58-8
MDL Number
MFCD00010357
PubChem SID
162245618
24858444
PubChem CID
5018110

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
305634 external link Add to cart Please log in.
Data Source Data ID
PubChem 5018110 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.263206  LogD (pH = 7.4) 1.263206 
Log P 1.263206  Molar Refractivity 44.8292 cm3
Polarizability 18.532293 Å3 Polar Surface Area 35.53 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
124-125 °C/3 mmHg(lit.) expand Show data source
Flash Point
113 °C expand Show data source
235.4 °F expand Show data source
Density
1.344 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.47(lit.) 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
26-37/39 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
95% expand Show data source
Linear Formula
CH3P(O)(OCH2CH2Cl)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 305634 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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