2-(4-cyanophenyl)cyclopropane-1-carboxylic acid - ≥90% , CAS No.1119807-15-6

CAS: 1119807-15-6 Cat. No.: C302214 Molecular Weight: 187.2 EC Number: 193-845-0

GRADE & PURITY ≥90%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Specifications & Purity

≥90%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥90%

Names and Identifiers

• Canonical Smiles: C1C(C1C(=O)O)C2=CC=C(C=C2)C#N
• IUPAC Name: (1R,2R)-2-(4-cyanophenyl)cyclopropane-1-carboxylic acid
• InChIKey: FTHLUIBYGIBEIZ-VHSXEESVSA-N
• INCHI: 1S/C11H9NO2/c12-6-7-1-3-8(4-2-7)9-5-10(9)11(13)14/h1-4,9-10H,5H2,(H,13,14)/t9-,10+/m0/s1
• Isomeric SMILES: C1[C@H]([C@@H]1C(=O)O)C2=CC=C(C=C2)C#N
• Molecular Weight: 187.2
• Reaxy-Rn: 18950376
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=18950376&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzonitriles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzonitriles
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzonitriles
• Alternative Parents: Cyclopropanecarboxylic acids Nitriles Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzonitrile - Cyclopropanecarboxylic acid - Cyclopropanecarboxylic acid or derivatives - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Carbonitrile - Nitrile - Carbonyl group - Cyanide - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzonitriles. These are organic compounds containing a benzene bearing a nitrile substituent.
• 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

• Molecular Weight: 187.190 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 187.063 Da
• Monoisotopic Mass: 187.063 Da
• Topological Polar Surface Area: 61.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 283.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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