Terbufibrol - ≥98% , CAS No.56488-59-6

CAS: 56488-59-6 Cat. No.: T1055179 PubChem CID: 41907

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(C)(C)C1=CC=C(C=C1)OCC(COC2=CC=C(C=C2)C(=O)O)O
• IUPAC Name: 4-[3-(4-tert-butylphenoxy)-2-hydroxypropoxy]benzoic acid
• InChIKey: PXODZCMXOZRVEN-UHFFFAOYSA-N
• INCHI: 1S/C20H24O5/c1-20(2,3)15-6-10-18(11-7-15)25-13-16(21)12-24-17-8-4-14(5-9-17)19(22)23/h4-11,16,21H,12-13H2,1-3H3,(H,22,23)
• Isomeric SMILES: CC(C)(C)C1=CC=C(C=C1)OCC(COC2=CC=C(C=C2)C(=O)O)O
• Alternate CAS: 56488-59-6
• PubChem CID: 41907
• MeSH Entry Terms: 4-(3-(4-t-butylphenoxy)-2-hydroxypropoxy)benzoic acid;K 11,267;terbufibrol

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylpropanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanes
• Alternative Parents: Benzoic acids Phenoxy compounds Phenol ethers Benzoyl derivatives Alkyl aryl ethers Secondary alcohols Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoic acid or derivatives - Benzoic acid - Phenylpropane - Phenoxy compound - Benzoyl - Phenol ether - Alkyl aryl ether - Secondary alcohol - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Alcohol - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
• 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

• Molecular Weight: 344.400 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 344.162 Da
• Monoisotopic Mass: 344.162 Da
• Topological Polar Surface Area: 76.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 401.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1