2-cyano-2,2-dimethylacetic acid - ≥98% , CAS No.22426-30-8

CAS: 22426-30-8 Cat. No.: C483479 Molecular Weight: 113.1 EC Number: 810-620-0

GRADE & PURITY ≥98%

Synonyms

Propanoic acid, 2-cyano-2-methyl- | 2-cyano-2,2-dimethylacetic acid | J-509187 | AM807025 | XAA42630 | 2-cyano-2-methylpropanoicacid | EN300-42529 | DTXSID80463634 | dimethylcyanoacetic acid | DZDVNAVPCCNJRK-UHFFFAOYSA-N | SB35578 | SY042840 | MFCD1110021

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

Propanoic acid, 2-cyano-2-methyl- | 2-cyano-2, 2-dimethylacetic acid | J-509187 | AM807025 | XAA42630 | 2-cyano-2-methylpropanoicacid | EN300-42529 | DTXSID80463634 | dimethylcyanoacetic acid | DZDVNAVPCCNJRK-UHFFFAOYSA-N | SB35578 | SY042840 | MFCD1110021

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488197436
• Canonical Smiles: CC(C)(C#N)C(=O)O
• IUPAC Name: 2-cyano-2-methylpropanoic acid
• InChIKey: DZDVNAVPCCNJRK-UHFFFAOYSA-N
• INCHI: 1S/C5H7NO2/c1-5(2,3-6)4(7)8/h1-2H3,(H,7,8)
• Isomeric SMILES: CC(C)(C#N)C(=O)O
• Molecular Weight: 113.1
• Reaxy-Rn: 1751112
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1751112&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: Nitriles Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Nitrile - Carbonitrile - Monocarboxylic acid or derivatives - Carboxylic acid - Organic nitrogen compound - Organic oxygen compound - Cyanide - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - 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: Moisture Sensitive；air sensitive
• Boil Point(°C): 132-135°/12mmHg
• Melt Point(°C): 56-61°C
• Molecular Weight: 113.110 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 113.048 Da
• Monoisotopic Mass: 113.048 Da
• Topological Polar Surface Area: 61.100 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 151.000
• 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