2-[3,5-Bis(trifluoromethyl)benzoyl]benzoic acid - ≥95% , CAS No.175278-06-5

CAS: 175278-06-5 Cat. No.: B1359957 Molecular Weight: 362.227 EC Number: 630-310-7 PubChem CID: 2736123

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C(=C1)C(=O)C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)C(=O)O
• IUPAC Name: 2-[3,5-bis(trifluoromethyl)benzoyl]benzoic acid
• InChIKey: UQIQATUQTRCGCT-UHFFFAOYSA-N
• INCHI: 1S/C16H8F6O3/c17-15(18,19)9-5-8(6-10(7-9)16(20,21)22)13(23)11-3-1-2-4-12(11)14(24)25/h1-7H,(H,24,25)
• Isomeric SMILES: C1=CC=C(C(=C1)C(=O)C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)C(=O)O
• PubChem CID: 2736123
• Molecular Weight: 362.227

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzophenones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzophenones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzophenones
• Alternative Parents: Diphenylmethanes Aryl-phenylketones Trifluoromethylbenzenes Benzoic acids Benzoyl derivatives Monocarboxylic acids and derivatives Carboxylic acids Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzophenone - Aryl-phenylketone - Diphenylmethane - Trifluoromethylbenzene - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Aryl ketone - Ketone - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organohalogen compound - Alkyl halide - Alkyl fluoride - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organofluoride - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.
• 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

• Melt Point(°C): 172-174°
• Molecular Weight: 362.220 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 3
• Exact Mass: 362.038 Da
• Monoisotopic Mass: 362.038 Da
• Topological Polar Surface Area: 54.400 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 491.000
• 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