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167308-43-2 molecular structure
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tert-butyl 2-chloro-2,2-difluoroacetate

ChemBase ID: 100785
Molecular Formular: C6H9ClF2O2
Molecular Mass: 186.5842664
Monoisotopic Mass: 186.02591365
SMILES and InChIs

SMILES:
O(C(C)(C)C)C(=O)C(Cl)(F)F
Canonical SMILES:
O=C(C(Cl)(F)F)OC(C)(C)C
InChI:
InChI=1S/C6H9ClF2O2/c1-5(2,3)11-4(10)6(7,8)9/h1-3H3
InChIKey:
CZLHJJSAELHRSE-UHFFFAOYSA-N

Cite this record

CBID:100785 http://www.chembase.cn/molecule-100785.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 2-chloro-2,2-difluoroacetate
IUPAC Traditional name
tert-butyl 2-chloro-2,2-difluoroacetate
Synonyms
tert-Butyl chlorodifluoroacetate
CAS Number
167308-43-2
MDL Number
MFCD00153088
PubChem SID
162087961
PubChem CID
2736442

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 2736442 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.3155231  LogD (pH = 7.4) 2.3155231 
Log P 2.3155231  Molar Refractivity 37.0634 cm3
Polarizability 14.2216835 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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