1,2,4-Trimethoxybenzene - ≥97% , CAS No.135-77-3

CAS: 135-77-3 Cat. No.: T107287 Molecular Weight: 168.19 Beilstein Registry Number: 2047579 EC Number: 205-219-7 PubChem CID: 67284

GRADE & PURITY ≥97%

Synonyms

STR04198 | PS-5199 | 1,2,5-TRIMETHOXYBENZENE | 3KU3WD07SS | AGIQIOSHSMJYJP-UHFFFAOYSA- | F11207 | Z1255382978 | DTXSID5035163 | SY014691 | FT-0627148 | 1,3,4-trimethoxy benzene | 1,3,4-TRIMETHOXYBENZENE | 1,2,4-Trimethoxybenzene, 97% | Hydroxyhydroquinone

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

STR04198 | PS-5199 | 1, 2, 5-TRIMETHOXYBENZENE | 3KU3WD07SS | AGIQIOSHSMJYJP-UHFFFAOYSA- | F11207 | Z1255382978 | DTXSID5035163 | SY014691 | FT-0627148 | 1, 3, 4-trimethoxy benzene | 1, 3, 4-TRIMETHOXYBENZENE | 1, 2, 4-Trimethoxybenzene, 97% | Hydroxyhydroquinone

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488183919
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488183919
• Canonical Smiles: COC1=CC(=C(C=C1)OC)OC
• IUPAC Name: 1,2,4-trimethoxybenzene
• InChIKey: AGIQIOSHSMJYJP-UHFFFAOYSA-N
• INCHI: 1S/C9H12O3/c1-10-7-4-5-8(11-2)9(6-7)12-3/h4-6H,1-3H3
• Isomeric SMILES: COC1=CC(=C(C=C1)OC)OC
• WGK Germany: 3
• PubChem CID: 67284
• Molecular Weight: 168.19
• Beilstein: 2047579
• Reaxy-Rn: 2047579

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers
      • Subclass Anisoles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Anisoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Anisoles
• Alternative Parents: Phenoxy compounds Methoxybenzenes Alkyl aryl ethers Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Methoxybenzene - Anisole - Alkyl aryl ether - Monocyclic benzene moiety - Ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
• 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

Associated Targets(Human)

CA14 Tclin Carbonic anhydrase 14 (1 Activities)

Discover Target: CA14

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

CA2 Tclin Carbonic anhydrase II (17698 Activities)

Discover Target: CA2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CA1 Tclin Carbonic anhydrase I (13240 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CA14 Tclin Carbonic anhydrase XIV (1305 Activities)

Discover Target: CA14

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CA12 Tclin Carbonic anhydrase XII (6231 Activities)

Discover Target: CA12

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CA9 Tclin Carbonic anhydrase IX (8255 Activities)

Discover Target: CA9

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HL-60 (67320 Activities)

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MCF7 (126967 Activities)

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MRC5 (9203 Activities)

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HCT-116 (91556 Activities)

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Associated Targets(non-human)

Ca7 Carbonic anhydrase VII (3 Activities)

Discover Target: Ca7

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Not miscible in water.
• Refractive Index: 1.533
• Flash Point(°F): 235.4 °F
• Flash Point(°C): 113 °C
• Boil Point(°C): 247°C
• Molecular Weight: 168.190 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 168.079 Da
• Monoisotopic Mass: 168.079 Da
• Topological Polar Surface Area: 27.700 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 127.000
• 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

References

1. Xinxiu Cao, Liang Xie, Xinyu Zhu, Jiayu Lv, Hui Fan.  (2022)  The principles of selecting green solvent additives for optimizing the phase separation structure of polymer solar cells based on PTB7:PC71BM.  EUROPEAN POLYMER JOURNAL,      [PMID:] [10.1016/j.eurpolymj.2022.111603]

2. Chao Wang, Zhongrong He, Chenxia Zhang, Liping Du, Dongguang Xiao, Yongquan Xu.  (2020)  Sensory and instrumental analysis-guided exploration of odor-active compounds recovery with oil during the water-boiling extraction of Pu-erh tea.  FOOD RESEARCH INTERNATIONAL,      [PMID:32517926] [10.1016/j.foodres.2020.109243]