2,4,6-Trichlorophenyl Formate - ≥97% , CAS No.4525-65-9

CAS: 4525-65-9 Cat. No.: T161899 분자식: C₇H₃Cl₃O₂ 분자량: 225.45 EC 번호: 898-076-0 PubChem CID: 53750963

GRADE & PURITY ≥97%

Synonyms

Formic Acid 2,4,6-Trichlorophenyl Ester

Storage

Room temperature

Shipped In

Normal

Specifications

동의어

Formic Acid 2,4,6-Trichlorophenyl Ester

사양 및 순도

≥97%

보관 조건

Room temperature

배송

Normal

순수함

≥97%

이름과 식별자

• Pubchem Sid: 488201660
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488201660
• 정식 스마일: C1=C(C=C(C(=C1Cl)OC=O)Cl)Cl
• IUPAC Name: (2,4,6-trichlorophenyl) formate
• InChIKey: YSUDXADDVAYVNS-UHFFFAOYSA-N
• INCHI: 1S/C7H3Cl3O2/c8-4-1-5(9)7(12-3-11)6(10)2-4/h1-3H
• 이성체 SMILES: C1=C(C=C(C(=C1Cl)OC=O)Cl)Cl
• PubChem CID: 53750963
• 분자량: 225.45
• Reaxy-Rn: 2524466

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Phenoxy compounds
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenoxy compounds
• Alternative Parents: Chlorobenzenes Aryl chlorides Carboxylic acid esters Monocarboxylic acids and derivatives Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organochloride - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Organohalogen compound - Aromatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as phenoxy compounds. These are aromatic compounds contaning a phenoxy group.
• 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

• 용해성: Soluble in toluene.
• 녹는점(°C): 81.0 to 85.0 °C
• 분자량: 225.500 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 223.92 Da
• Monoisotopic Mass: 223.92 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 153.000
• 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