CAS
898792-91-1 Purity
96%
898792-91-1 Purity
96%
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Ethyl 5-(3,5-ditrifluoromethylphenyl)-5-oxovalerate
CAS
898792-94-4
Catalog Number
ACM898792944
Category
Other Products
Molecular Weight
356.26
Molecular Formula
C15H14F6O3
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Specification
Synonyms
ETHYL 5-(3,5-DITRIFLUOROMETHYLPHENYL)-5-OXOVALERATE
IUPAC Name
ethyl 5-[3,5-bis(trifluoromethyl)phenyl]-5-oxopentanoate
Canonical SMILES
CCOC(=O)CCCC(=O)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F
InChI Key
MFBLNHLGZCEFDA-UHFFFAOYSA-N
Boiling Point
314ºC at 760 mmHg
Flash Point
139.1ºC
Density
1.3g/cm³
Exact Mass
356.08500
H-Bond Acceptor
9
H-Bond Donor
0
What is the molecular formula of ethyl 5-(3,5-ditrifluoromethylphenyl)-5-oxovalerate?
The molecular formula is C15H14F6O3.
When was this compound first created according to the reference?
The compound was created on February 29, 2008.
What is the IUPAC name of ethyl 5-(3,5-ditrifluoromethylphenyl)-5-oxovalerate?
The IUPAC name is ethyl 5-[3,5-bis(trifluoromethyl)phenyl]-5-oxopentanoate.
What is the InChIKey of this compound?
The InChIKey is MFBLNHLGZCEFDA-UHFFFAOYSA-N.
How many hydrogen bond acceptors are present in this compound?
There are 9 hydrogen bond acceptors present.
What is the XLogP3-AA value of ethyl 5-(3,5-ditrifluoromethylphenyl)-5-oxovalerate?
The XLogP3-AA value is 3.9.
What is the topological polar surface area of this compound?
The topological polar surface area is 43.4 Å2.
How many rotatable bond counts does this compound have?
There are 7 rotatable bond counts.
Is the compound canonicalized according to PubChem?
Yes, the compound is canonicalized.
What is the molecular weight of ethyl 5-(3,5-ditrifluoromethylphenyl)-5-oxovalerate?
The molecular weight is 356.26 g/mol.
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