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
5. Synthesis Route
4371-28-2Total: 6 Synthesis Route
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Literatures:
Lin, Xiang; Telepeni, Irvin; Blake, Alexander J.; Dailly, Anne; Brown, Craig M.; Simmons, Jason M.; Zoppi, Marco; Walker, Gavin S.; Thomas, K. Mark; Mays, Timothy J.; Hubberstey, Peter; Champness, Neil R.; Schroeder, Martin
Journal of the American Chemical Society, 2009 , vol. 131, # 6 p. 2159 - 2171
Yield: ~71%
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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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