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Biphenyl-3,3',5,5'-tetracarboxylic acid structure
Biphenyl-3,3',5,5'-tetracarboxylic acid structure

Biphenyl-3,3',5,5'-tetracarboxylic acid

Iupac Name:5-(3,5-dicarboxyphenyl)benzene-1,3-dicarboxylic acid
CAS No.: 4371-28-2
Molecular Weight:330.25
Modify Date.: 2023-11-06 14:35
1. Names and Identifiers
1.1 Name
Biphenyl-3,3',5,5'-tetracarboxylic acid
1.2 Synonyms

[1,1'-biphenyl]-3,3',5,5'-tetracarboxylicacid3,3',5,5'-Biphenyltetracarboxylic acidBiphenyl-3,3',5,5'-tetracarboxylic Acid >5-(3,5-dicarboxyphenyl)benzene-1,3-dicarboxylic acidBiphenyl-3,3',5,5'-tetracarboxylicaciDK7232DK7660

1.3 CAS No.
4371-28-2
1.4 CID
15840397
1.5 Molecular Formula
C16H10O8 (isomer)
1.6 Inchi
InChI=1S/C16H10O8/c17-13(18)9-1-7(2-10(5-9)14(19)20)8-3-11(15(21)22)6-12(4-8)16(23)24/h1-6H,(H,17,18)(H,19,20)(H,21,22)(H,23,24)
1.7 InChIkey
QURGMSIQFRADOZ-UHFFFAOYSA-N
1.8 Canonical Smiles
C1=C(C=C(C=C1C(=O)O)C(=O)O)C2=CC(=CC(=C2)C(=O)O)C(=O)O
1.9 Isomers Smiles
C1=C(C=C(C=C1C(=O)O)C(=O)O)C2=CC(=CC(=C2)C(=O)O)C(=O)O
2. Properties
2.1 Density
1.612±0.06 g/cm3(Predicted)
2.1 Melting point
>400℃
2.1 Boiling point
772.3±60.0 °C(Predicted)
2.1 Refractive index
1.693 (Predicted)
2.1 Flash Point
434.8±29.4 °C (Predicted)
2.1 PSA
149.20000
2.1 logP
2.14640
2.1 Appearance
White to Almost white powder to crystal
2.2 Color/Form
White to Almost white
2.3 pKa
3.06±0.10(Predicted)
2.4 StorageTemp
Sealed in dry,Room Temperature
3. Safety and Handling
3.1 Hazard Codes
N
3.1 Risk Statements
50
3.1 Safety Statements
61
3.1 RIDADR
UN 3077
3.1 WGK Germany
3
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H400 Very toxic to aquatic life

Precautionary statement(s)
Prevention

P273 Avoid release to the environment.

Response

P391 Collect spillage.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

7. Other Information
7.0 Uses
Selected Applications of MOFs in Sustainable Energy Technologies
7.1 General Description
This product has been enhanced for energy efficiency.
8. Computational chemical data
  • Molecular Weight: 330.25g/mol
  • Molecular Formula: C16H10O8
  • Compound Is Canonicalized: True
  • XLogP3-AA: 1.7
  • Exact Mass: 330.03756727
  • Monoisotopic Mass: 330.03756727
  • Complexity: 450
  • Rotatable Bond Count: 5
  • Hydrogen Bond Donor Count: 4
  • Hydrogen Bond Acceptor Count: 8
  • Topological Polar Surface Area: 149
  • Heavy Atom Count: 24
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
  • CACTVS Substructure Key Fingerprint: AAADccB4PAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADACAmAAwCIAAAgCIAiDSCAACAAAkAAAAiAEACMgIJjKAFRCAcQAkwAEImYeI7vCOgAACAAAAAAAAAAQAAAAAAAAAAAAAAA==
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