Ioxitalamic Acid , CAS No.28179-44-4

CAS: 28179-44-4 Cat. No.: I1073669 분자식: C₁₂H₁₁I₃N₂O₅ 분자량: 643.95 EC 번호: 248-887-5 PubChem CID: 34536

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

보관 조건

Protected from light,Store at -20°C,Argon charged

배송

Ice chest + Ice pads

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이름과 식별자

정식 스마일

CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)C(=O)NCCO)I

IUPAC Name

3-acetamido-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodobenzoic acid

InChIKey

OLAOYPRJVHUHCF-UHFFFAOYSA-N

INCHI

1S/C12H11I3N2O5/c1-4(19)17-10-8(14)5(11(20)16-2-3-18)7(13)6(9(10)15)12(21)22/h18H,2-3H2,1H3,(H,16,20)(H,17,19)(H,21,22)

이성체 SMILES

CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)C(=O)NCCO)I

PubChem CID

34536

분자량

643.95

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Halobenzoic acids and derivatives
          • Level6 Halobenzoic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: Halobenzoic acids
• Alternative Parents: 2-halobenzoic acids 4-halobenzoic acids Benzoic acids 1-carboxy-2-haloaromatic compounds Benzoyl derivatives Iodobenzenes Aryl iodides Vinylogous halides Propargyl-type 1,3-dipolar organic compounds Alkanolamines Monocarboxylic acids and derivatives Carboximidic acids Hydrocarbon derivatives Organic oxides Organoiodides Organopnictogen compounds Primary alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Halobenzoic acid - 4-halobenzoic acid - 2-halobenzoic acid - 4-halobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Benzoic acid - Benzoyl - 1-carboxy-2-haloaromatic compound - Halobenzene - Iodobenzene - Aryl halide - Aryl iodide - Vinylogous halide - Alkanolamine - Carboximidic acid - Carboximidic acid derivative - Carboxylic acid derivative - Carboxylic acid - Organic 1,3-dipolar compound - Monocarboxylic acid or derivatives - Propargyl-type 1,3-dipolar organic compound - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Organohalogen compound - Organoiodide - Organonitrogen compound - Organooxygen compound - Primary alcohol - Alcohol - Aromatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as halobenzoic acids. These are benzoic acids carrying a halogen atom on the benzene ring.
• External Descriptors: organoiodine compound - dicarboxylic acid monoamide - acetamides - benzoic acids

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

• 굴절률: n20D1.79 (Predicted)
• 끓는점(°C): ~726.5° C at 760 mmHg (Predicted)
• 녹는점(°C): >236° C (dec.)
• 분자량: 643.940 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 643.78 Da
• Monoisotopic Mass: 643.78 Da
• Topological Polar Surface Area: 116.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 450.000
• 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

자주 묻는 질문

How should this product be stored?

Store at ?20 °C, protected from light, under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 28179-44-4, the molecular formula is C12H11I3N2O5, and the molecular weight is 643.95 g/mol. InChIKey OLAOYPRJVHUHCF-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.