4-Benzoylbenzoic acid

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Product Information

Molecular Formula:
C14H10O3
Molecular Weight:
226.23
Description
4-Benzoylbenzoic acid (CAS# 611-95-0) is a reagent that is used in the synthesis of BzATP Triethylammonium Salt, which is a selective P2X purinergic agonist. It is more potent than ATP at homodimeric P2X7 receptors.
Synonyms
4-benzoylbenzoic acid
IUPAC Name
4-benzoylbenzoic acid
Canonical SMILES
C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C14H10O3/c15-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)14(16)17/h1-9H,(H,16,17)
InChI Key
IFQUPKAISSPFTE-UHFFFAOYSA-N
Boiling Point
415.7 ℃ at 760 mmHg
Melting Point
197-200 ℃
Purity
95 %
Appearance
White crystalline solid
LogP
2.61580

Safety Information

Hazards
H315:
Causes skin irritation.
H319:
Causes serious eye irritation.
Precautionary Statement
P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word
Warning

Computed Properties

XLogP3
3
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
3
Exact Mass
226.062994177 g/mol
Monoisotopic Mass
226.062994177 g/mol
Topological Polar Surface Area
54.4Ų
Heavy Atom Count
17
Formal Charge
0
Complexity
284
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
Covalently-Bonded Unit Count
1
Compound Is Canonicalized
Yes
The molarity calculator equation

Mass (g) = Concentration (mol/L) × Volume (L) × Molecular Weight (g/mol)

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The dilution calculator equation

Concentration (start) × Volume (start) = Concentration (final) × Volume (final)

This equation is commonly abbreviated as: C1V1 = C2V2

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