3-Methylcatechol - ≥98% , CAS No.488-17-5

CAS: 488-17-5 Cat. No.: M124478 Fórmula: C₇H₈O₂ Peso molecular: 124.14 Beilstein Registry Number: 774602 Número CE: 207-672-6

GRAU & PUREZA ≥98%

Synonyms

BDBM50548725 | FT-0612043 | CHEBI:18404 | M0184 | 2-Hydroxy-3-methylphenol | MFCD00016435 | EINECS 207-672-6 | 3-Methyl-1,2-benzenediol | 3-methyl-1,2-dihydroxy benzene | 3-methylcatechol | AM808211 | BRN 0774602 | DTXSID9060071 | 2,3-Dihydroxytoluene; 3-

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Especificações

Sinónimos

BDBM50548725 | FT-0612043 | CHEBI:18404 | M0184 | 2-Hydroxy-3-methylphenol | MFCD00016435 | EINECS 207-672-6 | 3-Methyl-1,2-benzenediol | 3-methyl-1,2-dihydroxy benzene | 3-methylcatechol | AM808211 | BRN 0774602 | DTXSID9060071 | 2,3-Dihydroxytoluene; 3-

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Store at 2-8°C,Argon charged

Enviado em

Wet ice

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Pureza

≥98%

Nomes e identificadores

Pubchem Sid

504750381

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504750381

Sorrisos canónicos

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

IUPAC Name

3-methylbenzene-1,2-diol

InChIKey

PGSWEKYNAOWQDF-UHFFFAOYSA-N

INCHI

1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3

SMILES isoméricas

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

WGK Alemanha

3

RTECS

UX1910000

Peso molecular

124.14

Beilstein

774602

Reaxy-Rn

774602

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=774602&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Phenols
      • Subclass Benzenediols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Phenols
• Subclass: Benzenediols
• Intermediate Tree Nodes: Not available
• Direct Parent: Catechols
• Alternative Parents: Ortho cresols Meta cresols Toluenes 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: O-cresol - M-cresol - Catechol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Toluene - Monocyclic benzene moiety - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as catechols. These are compounds containing a 1,2-benzenediol moiety.
• External Descriptors: a catechol

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

Alvos associados (humanos)

TRPA1 Tclin Transient receptor potential cation channel subfamily A member 1 (1 Activities)

Discover Target: TRPA1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Soluble in water.
• Sensibilidade: Light & Air sensitive
• Ponto de inflamação (°C): 140°C
• Ponto de ebulição (°C): 125 °C/11 mmHg
• Ponto de fusão (°C): 62-68°C
• Peso molecular: 124.140 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 124.052 Da
• Monoisotopic Mass: 124.052 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 92.900
• 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