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2036-62-6 molecular structure
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1-chloro-1,1,3,3,3-pentafluoropropan-2-one hydrate

ChemBase ID: 9760
Molecular Formular: C3H2ClF5O2
Molecular Mass: 200.491796
Monoisotopic Mass: 199.96634808
SMILES and InChIs

SMILES:
O=C(C(F)(F)F)C(F)(Cl)F.O
Canonical SMILES:
O=C(C(Cl)(F)F)C(F)(F)F.O
InChI:
InChI=1S/C3ClF5O.H2O/c4-2(5,6)1(10)3(7,8)9;/h;1H2
InChIKey:
CMMNKPFHVMVGQH-UHFFFAOYSA-N

Cite this record

CBID:9760 http://www.chembase.cn/molecule-9760.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-chloro-1,1,3,3,3-pentafluoropropan-2-one hydrate
IUPAC Traditional name
chloropentafluoroacetone hydrate
Synonyms
Chloropentafluoroacetone monohydrate
CAS Number
2036-62-6
MDL Number
MFCD00150647
PubChem SID
160973067
PubChem CID
23616285

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
006257 external link Add to cart Please log in.
Data Source Data ID
PubChem 23616285 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.5776236  LogD (pH = 7.4) 2.5776236 
Log P 2.5776236  Molar Refractivity 23.05 cm3
Polarizability 8.44265 Å3 Polar Surface Area 17.07 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
26.0-26.5°C expand Show data source
Storage Warning
TOXIC expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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