4,4'-(Perfluoropropane-2,2-diyl)diphthalic acid - ≥98% , CAS No.3016-76-0

CAS: 3016-76-0 Cat. No.: P303375 Molecular Weight: 480.28 EC Number: 221-154-7 PubChem CID: 76394

GRADE & PURITY ≥98%

Synonyms

4-[2-(3,4-dicarboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene-1,2-dicarboxylic acid | DTXSID8062789 | 1,2-Benzenedicarboxylic acid, 4,4'-[2,2,2-trifluoro-1-(trifluoromethyl)ethylidene]bis- | 4,4 inverted exclamation mark -(Perfluoropropane-2,2-diyl

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Synonyms

4-[2-(3, 4-dicarboxyphenyl)-1, 1, 1, 3, 3, 3-hexafluoropropan-2-yl]benzene-1, 2-dicarboxylic acid | DTXSID8062789 | 1, 2-Benzenedicarboxylic acid, 4, 4'-[2, 2, 2-trifluoro-1-(trifluoromethyl)ethylidene]bis- | 4, 4 inverted exclamation mark -(Perfluoropropane-2, 2-diyl

Specifications & Purity

≥98%

Storage

Room temperature, Desiccated

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488185257
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488185257
• Canonical Smiles: C1=CC(=C(C=C1C(C2=CC(=C(C=C2)C(=O)O)C(=O)O)(C(F)(F)F)C(F)(F)F)C(=O)O)C(=O)O
• IUPAC Name: 4-[2-(3,4-dicarboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phthalic acid
• InChIKey: APXJLYIVOFARRM-UHFFFAOYSA-N
• INCHI: 1S/C19H10F6O8/c20-18(21,22)17(19(23,24)25,7-1-3-9(13(26)27)11(5-7)15(30)31)8-2-4-10(14(28)29)12(6-8)16(32)33/h1-6H,(H,26,27)(H,28,29)(H,30,31)(H,32,33)
• Isomeric SMILES: C1=CC(=C(C=C1C(C2=CC(=C(C=C2)C(=O)O)C(=O)O)(C(F)(F)F)C(F)(F)F)C(=O)O)C(=O)O
• PubChem CID: 76394
• Molecular Weight: 480.28

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Prenol lipids
      • Subclass Sesquiterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Sesquiterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Sesquiterpenoids
• Alternative Parents: Tetracarboxylic acids and derivatives Diphenylmethanes Benzoic acids Benzoyl derivatives Carboxylic acids Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Sesquiterpenoid - Bisabolane sesquiterpenoid - Diphenylmethane - Tetracarboxylic acid or derivatives - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Monocyclic benzene moiety - Benzenoid - Carboxylic acid - Carboxylic acid derivative - Organic oxide - Organooxygen compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Alkyl halide - Alkyl fluoride - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Flash Point(°C): 299.9ºC
• Boil Point(°C): 572.3ºC
• Melt Point(°C): 240-241ºC
• Molecular Weight: 480.300 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 6
• Exact Mass: 480.028 Da
• Monoisotopic Mass: 480.028 Da
• Topological Polar Surface Area: 149.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 741.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1