3-Iodopropionic Acid - ≥98%(GC) , CAS No.141-76-4

CAS: 141-76-4 Cat. No.: I157542 Molecular Weight: 199.98 EC Number: 205-499-0

GRADE & PURITY ≥98%(GC)

Synonyms

AI3-21060 | CZ2UC966BF | NSC2124 | NSC-2124 | UNII-CZ2UC966BF | Propanoic acid, iodo- | AKOS006223910 | SCHEMBL10598 | EINECS 205-499-0 | FS-5192 | MFCD00002765 | .beta.-Iodopropionic acid | 3-Iodopropionic acid, 95% | 3-IODOPROPIONICACID | beta -iodoprop

Storage

Protected from light,Room temperature,Cool

Shipped In

Normal

Specifications

Synonyms

AI3-21060 | CZ2UC966BF | NSC2124 | NSC-2124 | UNII-CZ2UC966BF | Propanoic acid, iodo- | AKOS006223910 | SCHEMBL10598 | EINECS 205-499-0 | FS-5192 | MFCD00002765 | .beta.-Iodopropionic acid | 3-Iodopropionic acid, 95% | 3-IODOPROPIONICACID | beta -iodoprop

Specifications & Purity

≥98%(GC)

Storage

Protected from light, Room temperature, Cool

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 504751749
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504751749
• Canonical Smiles: C(CI)C(=O)O
• IUPAC Name: 3-iodopropanoic acid
• InChIKey: KMRNTNDWADEIIX-UHFFFAOYSA-N
• INCHI: 1S/C3H5IO2/c4-2-1-3(5)6/h1-2H2,(H,5,6)
• Isomeric SMILES: C(CI)C(=O)O
• WGK Germany: 3
• RTECS: UF4900000
• UN Number: 3261
• Packing Group: II
• Molecular Weight: 199.98
• Reaxy-Rn: 1699514
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1699514&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Carboxylic acids

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Carboxylic acids
• Intermediate Tree Nodes: Not available
• Direct Parent: Carboxylic acids
• Alternative Parents: Monocarboxylic acids and derivatives Organoiodides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl iodides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Monocarboxylic acid or derivatives - Carboxylic acid - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organoiodide - Organohalogen compound - Carbonyl group - Alkyl iodide - Alkyl halide - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as carboxylic acids. These are compounds containing a carboxylic acid group with the formula -C(=O)OH.
• 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

Chemical and Physical Properties

• Sensitivity: light sensitive
• Melt Point(°C): 82℃
• Molecular Weight: 199.970 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 199.933 Da
• Monoisotopic Mass: 199.933 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 52.800
• 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

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