Benzenetriol, methyl- - ≥95% , CAS No.3955-29-1

CAS: 3955-29-1 Cat. No.: B1341431 Formula: C₇H₈O₃ Peso molecolare: 140.14 PubChem CID: 156015

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥95%

Nomi e identificatori

Sorrisi canonici

CC1=C(C(=C(C=C1)O)O)O

IUPAC Name

4-methylbenzene-1,2,3-triol

InChIKey

PHZREHARUPHHCU-UHFFFAOYSA-N

INCHI

1S/C7H8O3/c1-4-2-3-5(8)7(10)6(4)9/h2-3,8-10H,1H3

Isomeri SMILES

CC1=C(C(=C(C=C1)O)O)O

PubChem CID

156015

Peso molecolare

140.14

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Phenols
      • Subclass Benzenetriols and derivatives
        • Level5 Pyrogallols and derivatives
          • Level6 5-unsubstituted pyrrogallols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Phenols
• Subclass: Benzenetriols and derivatives
• Intermediate Tree Nodes: Pyrogallols and derivatives
• Direct Parent: 5-unsubstituted pyrrogallols
• Alternative Parents: Para cresols Ortho cresols Meta cresols Toluenes 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Polyols Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 5-unsubstituted pyrrogallol - P-cresol - O-cresol - M-cresol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Toluene - Monocyclic benzene moiety - Polyol - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as 5-unsubstituted pyrrogallols. These are pyrrogallols that are unsubstituted at th5-position of the benzene ring.
• 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

Proprietà chimiche e fisiche

• Peso molecolare: 140.140 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 140.047 Da
• Monoisotopic Mass: 140.047 Da
• Topological Polar Surface Area: 60.700 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 115.000
• 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