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37021-32-2 molecular structure
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1,1,2-trichloro-1,2-difluoro-2-methoxyethane

ChemBase ID: 99036
Molecular Formular: C3H3Cl3F2O
Molecular Mass: 199.4111264
Monoisotopic Mass: 197.9217542
SMILES and InChIs

SMILES:
O(C(C(Cl)(Cl)F)(F)Cl)C
Canonical SMILES:
COC(C(Cl)(Cl)F)(Cl)F
InChI:
InChI=1S/C3H3Cl3F2O/c1-9-3(6,8)2(4,5)7/h1H3
InChIKey:
OBEMXOBUAQYSRL-UHFFFAOYSA-N

Cite this record

CBID:99036 http://www.chembase.cn/molecule-99036.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,1,2-trichloro-1,2-difluoro-2-methoxyethane
IUPAC Traditional name
1,1,2-trichloro-1,2-difluoro-2-methoxyethane
Synonyms
1,2-Difluoro-2-methoxy-1,1,2-trichloroethane
Methyl 1,2-difluoro-1,2,2-trichloroethyl ether
CAS Number
37021-32-2
PubChem SID
162085337
PubChem CID
45075652

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 45075652 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.5478442  LogD (pH = 7.4) 2.5478442 
Log P 2.5478442  Molar Refractivity 33.5321 cm3
Polarizability 12.698371 Å3 Polar Surface Area 9.23 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Boiling Point
66°C/90mm expand Show data source
Flash Point
none°C expand Show data source
Refractive Index
1.4077 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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