4,4-Carbonyldibenzoic Acid

Inquiry

Molecular Formula:

C15H10O5

Molecular Weight:

270.24

CAS Number:

964-68-1

Catalog Number:

964-68-1

Product Information

Molecular Formula:

C15H10O5

Molecular Weight:

270.24

Description

4,4-Carbonyldibenzoic Acid is a key intermediate used in the synthesis of various pharmaceutical compounds. It is commonly employed in the production of nonsteroidal anti-inflammatory drugs (NSAIDs) such as ibuprofen and indomethacin.

Synonyms

4,4'-Carbonyldibenzoic Acid

IUPAC Name

4-(4-carboxybenzoyl)benzoic acid

Canonical SMILES

C1=CC(=CC=C1C(=O)C2=CC=C(C=C2)C(=O)O)C(=O)O

InChI

InChI=1S/C15H10O5/c16-13(9-1-5-11(6-2-9)14(17)18)10-3-7-12(8-4-10)15(19)20/h1-8H,(H,17,18)(H,19,20)

InChI Key

LFEWXDOYPCWFHR-UHFFFAOYSA-N

Boiling Point

534.5ºC at 760 mmHg

Melting Point

365°C

Purity

95%

Density

1.403g/cm3

Appearance

White to Light yellow to Green powder to crystal

Refractive Index

1.5000 (estimate)

Safety Information

Hazards

H315:
Causes skin irritation.
H319:
Causes serious eye irritation.

Precautionary Statement

P264:
Wash thoroughly after handling.
P280:
Wear protective gloves/protective clothing/eye protection/face protection.
P302+P352:
IF ON SKIN:
Wash with plenty of soap and water.
P332+P313:
If skin irritation occurs:
Get medical advice/attention.
P337+P313:
If eye irritation persists:
Get medical advice/attention.
P362+P364:
Take off contaminated clothing. [As modified by IV ATP].
And wash it before reuse. [Added by IV ATP].

Computed Properties

XLogP3

3.3

Hydrogen Bond Donor Count

Hydrogen Bond Acceptor Count

Rotatable Bond Count

Exact Mass

270.05282342 g/mol

Monoisotopic Mass

270.05282342 g/mol

Topological Polar Surface Area

91.7Å²

Heavy Atom Count

Formal Charge

Complexity

351

Isotope Atom Count

Defined Atom Stereocenter Count

Undefined Atom Stereocenter Count

Defined Bond Stereocenter Count

Undefined Bond Stereocenter Count

Covalently-Bonded Unit Count

Compound Is Canonicalized

Yes

Patents

Publication Number	Title	Priority Date
JP-2022024056-A	Exterior material for power storage device and power storage device using it	2021-11-12
CN-112778122-A	Preparation method and application of indium-based metal organic framework material	2021-01-15
JP-2021073513-A	A liquid crystal composition, a method for producing the same, and a retardation film composed of the liquid crystal composition.	2021-01-15
CN-112679817-A	Self-repairing rubber material and preparation method thereof	2020-12-22
JP-6950844-B1	Curable composition, cured product and method for producing the same	2020-09-25
CN-112126094-A	Ultraviolet aging resistant solar cell back panel film and preparation method thereof	2020-09-17
WO-2022050278-A1	Curable resin composition, cured object, layered product, method for producing cured object, semiconductor device, and photobase generator	2020-09-01
JP-2022041899-A	Resin composition, resin film and display device	2020-08-31
JP-2022041900-A	Laminates and display devices	2020-08-31
JP-2022041901-A	Laminates and display devices	2020-08-31

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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Concentration _(final)

Volume _(final)