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

CAS: 488-17-5 Cat. No.: M124478 분자식: C₇H₈O₂ 분자량: 124.14 Beilstein Registry Number: 774602 EC 번호: 207-672-6

등급 & 순도 ≥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

사양

동의어

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-

사양 및 순도

≥98%

보관 조건

Store at 2-8°C,Argon charged

배송

Wet ice

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순수함

≥98%

이름과 식별자

Pubchem Sid

504750381

Pubchem Sid Url

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

정식 스마일

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

이성체 SMILES

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

WGK 독일

3

RTECS

UX1910000

분자량

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
    • 분류 Phenols
      • Subclass Benzenediols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: 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
• 설명: 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

관련 대상(인간)

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)

작용 메커니즘

화학 및 물리적 특성

• 용해성: Soluble in water.
• 감도: Light & Air sensitive
• 발화점(°C): 140°C
• 끓는점(°C): 125 °C/11 mmHg
• 녹는점(°C): 62-68°C
• 분자량: 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