CAS
941716-96-7 Purity
96%
941716-96-7 Purity
96%
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Pentafluorophenyl 4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoate
CAS
941717-00-6
Catalog Number
ACM941717006
Category
Other Products
Molecular Weight
382.2842
Molecular Formula
C18H11F5N2O2
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Specification
Synonyms
pentafluorophenyl 4-(3,5-dimethyl-1h-pyrazol-1-yl)benzoate
IUPAC Name
(2,3,4,5,6-pentafluorophenyl) 4-(3,5-dimethylpyrazol-1-yl)benzoate
Canonical SMILES
CC1=CC(=NN1C2=CC=C(C=C2)C(=O)OC3=C(C(=C(C(=C3F)F)F)F)F)C
InChI Key
GQQALUKKLLEHOR-UHFFFAOYSA-N
Boiling Point
496.5ºC at 760 mmHg
Melting Point
85.5-86ºC
Flash Point
254.1ºC
Density
1.42g/cm³
Exact Mass
382.07400
H-Bond Acceptor
8
H-Bond Donor
0
What is the molecular formula of Pentafluorophenyl 4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoate?
The molecular formula is C18H11F5N2O2.
When was Pentafluorophenyl 4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoate created and last modified?
It was created on 2008-02-29 and last modified on 2023-12-30.
What is the IUPAC Name of Pentafluorophenyl 4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoate?
The IUPAC Name is (2,3,4,5,6-pentafluorophenyl) 4-(3,5-dimethylpyrazol-1-yl)benzoate.
What is the InChIKey of Pentafluorophenyl 4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoate?
The InChIKey is GQQALUKKLLEHOR-UHFFFAOYSA-N.
What is the Canonical SMILES of Pentafluorophenyl 4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoate?
The Canonical SMILES is CC1=CC(=NN1C2=CC=C(C=C2)C(=O)OC3=C(C(=C(C(=C3F)F)F)F)F)C.
What is the molecular weight of Pentafluorophenyl 4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoate?
The molecular weight is 382.3 g/mol.
How many hydrogen bond acceptors does Pentafluorophenyl 4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoate have?
It has 8 hydrogen bond acceptors.
What is the topological polar surface area of Pentafluorophenyl 4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoate?
The topological polar surface area is 44.1 Å^2.
How many rotatable bond counts does Pentafluorophenyl 4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoate have?
It has 4 rotatable bond counts.
Is Pentafluorophenyl 4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoate a canonicalized compound?
Yes, it is canonicalized.
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