5-Ethoxyisophthalic acid - ≥98% , CAS No.203626-61-3

CAS: 203626-61-3 Cat. No.: E768954 분자식: C₁₀H₁₀O₅ 분자량: 210.18 PubChem CID: 45094206

GRADE & PURITY ≥98%

Synonyms

5-ethoxy-1,3-Benzenedicarboxylicacid | 1,3-Benzenedicarboxylicacid,5-ethoxy- | 5-Ethoxyisophthalic acid

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Specifications

동의어

5-ethoxy-1,3-Benzenedicarboxylicacid | 1,3-Benzenedicarboxylicacid,5-ethoxy- | 5-Ethoxyisophthalic acid

사양 및 순도

≥98%

보관 조건

Store at 2-8°C,Protected from light

배송

Wet ice

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순수함

≥98%

이름과 식별자

• 정식 스마일: CCOC1=CC(=CC(=C1)C(=O)O)C(=O)O
• IUPAC Name: 5-ethoxybenzene-1,3-dicarboxylic acid
• InChIKey: WQONHTZYNXJZIC-UHFFFAOYSA-N
• INCHI: 1S/C10H10O5/c1-2-15-8-4-6(9(11)12)3-7(5-8)10(13)14/h3-5H,2H2,1H3,(H,11,12)(H,13,14)
• 이성체 SMILES: CCOC1=CC(=CC(=C1)C(=O)O)C(=O)O
• PubChem CID: 45094206
• 분자량: 210.18

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Phthalic acid and derivatives
          • Level6 M-phthalic acid and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Phthalic acid and derivatives
• Direct Parent: M-phthalic acid and derivatives
• Alternative Parents: Benzoic acids Phenoxy compounds Phenol ethers Benzoyl derivatives Alkyl aryl ethers Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Meta_phthalic_acid - Benzoic acid - Phenoxy compound - Phenol ether - Benzoyl - Alkyl aryl ether - Ether - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as m-phthalic acid and derivatives. These are aromatic compounds containing a benzene ring bearing a carboxylic acid group at ring carbon atoms 1 and 2.
• 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

• 감도: light and moisture sensitive
• 분자량: 210.180 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 210.053 Da
• Monoisotopic Mass: 210.053 Da
• Topological Polar Surface Area: 83.800 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 228.000
• 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