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66498-59-7 molecular structure
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diethyl (3-bromoprop-1-en-1-yl)phosphonate

ChemBase ID: 74907
Molecular Formular: C7H14BrO3P
Molecular Mass: 257.062021
Monoisotopic Mass: 255.98639294
SMILES and InChIs

SMILES:
P(=O)(/C=C/CBr)(OCC)OCC
Canonical SMILES:
CCOP(=O)(/C=C/CBr)OCC
InChI:
InChI=1S/C7H14BrO3P/c1-3-10-12(9,11-4-2)7-5-6-8/h5,7H,3-4,6H2,1-2H3
InChIKey:
YTQMZWCJYREOLX-UHFFFAOYSA-N

Cite this record

CBID:74907 http://www.chembase.cn/molecule-74907.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
diethyl (3-bromoprop-1-en-1-yl)phosphonate
IUPAC Traditional name
diethyl 3-bromoprop-1-en-1-ylphosphonate
Synonyms
Diethyl (3-bromoprop-1-(E)-en-1-yl)phosphonate 95%
CAS Number
66498-59-7
MDL Number
MFCD09998304
PubChem SID
162039825
PubChem CID
5702525

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR10693 external link Add to cart Please log in.
Data Source Data ID
PubChem 5702525 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.7315948  LogD (pH = 7.4) 1.7315948 
Log P 1.7315948  Molar Refractivity 53.2795 cm3
Polarizability 20.955965 Å3 Polar Surface Area 35.53 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Boiling Point
75°C expand Show data source
Density
1.34 expand Show data source
Refractive Index
1.479 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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