4,4-Carbonyldibenzoic Acid
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
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
534.5°C 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.
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].
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
2
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
4
Exact Mass
270.05282342 g/mol
Monoisotopic Mass
270.05282342 g/mol
Topological Polar Surface Area
91.7Ų
Heavy Atom Count
20
Formal Charge
0
Complexity
351
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
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 |
