(4′-Formyl-biphenyl-3-yl)-acetic acid - ≥95% , CAS No.669713-89-7

CAS: 669713-89-7 Cat. No.: F353128 Molecular Weight: 240.258 EC Number: 672-478-4

GRADE & PURITY ≥95%

Synonyms

4'-Formyl-biphenyl-3-acetic acid | 3-biphenyl-4'-formyl-acetic acid | MFCD03426486 | 2-[3-(4-formylphenyl)phenyl]acetic Acid | EN300-322447 | Z1741960866 | 2-(4'-Formyl-[1,1'-biphenyl]-3-yl)aceticacid | SCHEMBL1124875 | 2-(4 inverted exclamation mark -For

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

4'-Formyl-biphenyl-3-acetic acid | 3-biphenyl-4'-formyl-acetic acid | MFCD03426486 | 2-[3-(4-formylphenyl)phenyl]acetic Acid | EN300-322447 | Z1741960866 | 2-(4'-Formyl-[1, 1'-biphenyl]-3-yl)aceticacid | SCHEMBL1124875 | 2-(4 inverted exclamation mark -For

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488193126
• Canonical Smiles: C1=CC(=CC(=C1)C2=CC=C(C=C2)C=O)CC(=O)O
• IUPAC Name: 2-[3-(4-formylphenyl)phenyl]acetic acid
• InChIKey: KVOMMPWVNQAQTK-UHFFFAOYSA-N
• INCHI: 1S/C15H12O3/c16-10-11-4-6-13(7-5-11)14-3-1-2-12(8-14)9-15(17)18/h1-8,10H,9H2,(H,17,18)
• Isomeric SMILES: C1=CC(=CC(=C1)C2=CC=C(C=C2)C=O)CC(=O)O
• Molecular Weight: 240.258
• Reaxy-Rn: 8484582
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8484582&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Biphenyls and derivatives
• Alternative Parents: Benzoyl derivatives Benzaldehydes Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Biphenyl - Benzoyl - Benzaldehyde - Aryl-aldehyde - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aldehyde - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
• 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

• Refractive Index: n20D1.63 (Predicted)
• Boil Point(°C): ~446.0° C at 760 mmHg (Predicted)
• Melt Point(°C): 158.39° C (Predicted)
• Molecular Weight: 240.250 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 240.079 Da
• Monoisotopic Mass: 240.079 Da
• Topological Polar Surface Area: 54.400 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 292.000
• 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