CAS
98534-74-8 Purity
96%
98534-74-8 Purity
96%
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1-Phenyl-5-trifluoromethyl-1H-pyrazole-4-carboxylic acid
CAS
98534-81-7
Catalog Number
ACM98534817
Category
Other Products
Molecular Weight
256.18
Molecular Formula
C11H7F3N2O2
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Specification
Synonyms
1-phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid, 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid, 98534-81-7, SBB000949, Maybridge1_003788, AC1LEMM0, AC1Q4JYU, SureCN595690, AC1Q72CS, MLS000736334, 639761_ALDRICH, HMS552E04, MolPort-000-144-381, HMS2644H07, ANW-45206, AR-1C5283, AKOS000200493, AG-B-83241, MCULE-5931573039, AK-28388
IUPAC Name
1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid
Canonical SMILES
C1=CC=C(C=C1)N2C(=C(C=N2)C(=O)O)C(F)(F)F
InChI Key
SMPJBTIFNUUWGQ-UHFFFAOYSA-N
Boiling Point
138.5ºC at 760mmHg
Melting Point
134-138ºC(lit.)
Flash Point
47.2ºC
Density
1.338g/cm³
Exact Mass
256.04600
Hazard Statements
Xn: Harmful;Xi: Irritant;
H-Bond Acceptor
6
H-Bond Donor
1
Safety Description
S26-S37/39
WGK Germany
3
What is the molecular formula of 1-Phenyl-5-trifluoromethyl-1H-pyrazole-4-carboxylic acid?
The molecular formula is C11H7F3N2O2.
What is the molecular weight of 1-Phenyl-5-trifluoromethyl-1H-pyrazole-4-carboxylic acid?
The molecular weight is 256.18 g/mol.
What is the IUPAC name of 1-Phenyl-5-trifluoromethyl-1H-pyrazole-4-carboxylic acid?
The IUPAC name is 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the InChIKey for 1-Phenyl-5-trifluoromethyl-1H-pyrazole-4-carboxylic acid?
The InChIKey is SMPJBTIFNUUWGQ-UHFFFAOYSA-N.
What is the Canonical SMILES representation of 1-Phenyl-5-trifluoromethyl-1H-pyrazole-4-carboxylic acid?
The Canonical SMILES is C1=CC=C(C=C1)N2C(=C(C=N2)C(=O)O)C(F)(F)F.
What is the CAS number for 1-Phenyl-5-trifluoromethyl-1H-pyrazole-4-carboxylic acid?
The CAS number is 98534-81-7.
How many hydrogen bond acceptors does 1-Phenyl-5-trifluoromethyl-1H-pyrazole-4-carboxylic acid have?
It has 6 hydrogen bond acceptors.
What is the XLogP3-AA value for 1-Phenyl-5-trifluoromethyl-1H-pyrazole-4-carboxylic acid?
The XLogP3-AA value is 2.3.
What is the topological polar surface area of 1-Phenyl-5-trifluoromethyl-1H-pyrazole-4-carboxylic acid?
The topological polar surface area is 55.1 A^2.
Is 1-Phenyl-5-trifluoromethyl-1H-pyrazole-4-carboxylic acid a canonicalized compound?
Yes, the compound is canonicalized.
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