1-Ethynyl-3,5-dimethoxybenzene - ≥98%(GC) , CAS No.171290-52-1

CAS: 171290-52-1 Cat. No.: E156083 분자식: C₁₀H₁₀O₂ 분자량: 162.19 EC 번호: 626-845-0

GRADE & PURITY ≥98%(GC)

Synonyms

1-ETHYNYL-3 5-DIMETHOXYBENZENE 98 | AB92248 | 1-Ethylnyl-3,5-dimethoxybenzene | 1-Ethynyl-3,5-dimethoxybenzene, 98% (CP) | EN300-1867071 | SY050709 | MFCD03839985 | 3,5-Dimethoxyphenyl acetylene | Q-102454 | BCP10916 | 3.5-dimethoxyphenylacetylene | AKOS

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

동의어

1-ETHYNYL-3 5-DIMETHOXYBENZENE 98 | AB92248 | 1-Ethylnyl-3,5-dimethoxybenzene | 1-Ethynyl-3,5-dimethoxybenzene, 98% (CP) | EN300-1867071 | SY050709 | MFCD03839985 | 3,5-Dimethoxyphenyl acetylene | Q-102454 | BCP10916 | 3.5-dimethoxyphenylacetylene | AKOS

사양 및 순도

≥98%(GC)

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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순수함

≥98%(GC)

이름과 식별자

• Pubchem Sid: 504763097
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504763097
• 정식 스마일: COC1=CC(=CC(=C1)C#C)OC
• IUPAC Name: 1-ethynyl-3,5-dimethoxybenzene
• InChIKey: HUSBBWQIJMRKLI-UHFFFAOYSA-N
• INCHI: 1S/C10H10O2/c1-4-8-5-9(11-2)7-10(6-8)12-3/h1,5-7H,2-3H3
• 이성체 SMILES: COC1=CC(=CC(=C1)C#C)OC
• WGK 독일: 3
• 분자량: 162.19
• Reaxy-Rn: 7288419
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7288419&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Benzene and substituted derivatives
      • Subclass Methoxybenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Methoxybenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Dimethoxybenzenes
• Alternative Parents: Phenoxy compounds Anisoles Alkyl aryl ethers Acetylides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: M-dimethoxybenzene - Dimethoxybenzene - Phenoxy compound - Phenol ether - Anisole - Alkyl aryl ether - Acetylide - Ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy 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

화학 및 물리적 특성

• 녹는점(°C): 44-48°C
• 분자량: 162.180 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 162.068 Da
• Monoisotopic Mass: 162.068 Da
• Topological Polar Surface Area: 18.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 168.000
• 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