2,3,4,4'-Tetrahydroxydiphenylmethane - ≥95%(GC) , CAS No.174462-43-2

CAS: 174462-43-2 Cat. No.: T162835 Molecular Weight: 232.24 EC Number: 691-528-6 PubChem CID: 21896295

GRADE & PURITY ≥95%(GC)

Synonyms

DTXSID80619619 | AS-67736 | 4-[(4-hydroxyphenyl)methyl]benzene-1,2,3-triol | AKOS022181342 | SCHEMBL278269 | T1707 | 4-(4-Hydroxybenzyl)benzene-1,2,3-triol | A881694 | ZGA46243 | MFCD01321194 | 2,3,4,4'-Tetrahydroxydiphenylmethane | 2,3,4,4-Tetrahydroxydi

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

DTXSID80619619 | AS-67736 | 4-[(4-hydroxyphenyl)methyl]benzene-1, 2, 3-triol | AKOS022181342 | SCHEMBL278269 | T1707 | 4-(4-Hydroxybenzyl)benzene-1, 2, 3-triol | A881694 | ZGA46243 | MFCD01321194 | 2, 3, 4, 4'-Tetrahydroxydiphenylmethane | 2, 3, 4, 4-Tetrahydroxydi

Specifications & Purity

≥95%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥95%(GC)

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1CC2=C(C(=C(C=C2)O)O)O)O
• IUPAC Name: 4-[(4-hydroxyphenyl)methyl]benzene-1,2,3-triol
• InChIKey: NBTCXIZQSZQNKJ-UHFFFAOYSA-N
• INCHI: 1S/C13H12O4/c14-10-4-1-8(2-5-10)7-9-3-6-11(15)13(17)12(9)16/h1-6,14-17H,7H2
• Isomeric SMILES: C1=CC(=CC=C1CC2=C(C(=C(C=C2)O)O)O)O
• PubChem CID: 21896295
• Molecular Weight: 232.24

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: 5-unsubstituted pyrrogallols 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Polyols Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylmethane - 5-unsubstituted pyrrogallol - Pyrogallol derivative - Benzenetriol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Polyol - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by 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): 151 °C
• Molecular Weight: 232.230 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 232.074 Da
• Monoisotopic Mass: 232.074 Da
• Topological Polar Surface Area: 80.900 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 238.000
• 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