trans-2-Phenylcyclopropane-1-carboxylic acid - ≥98% , CAS No.939-90-2

CAS: 939-90-2 Cat. No.: T139465 Molecular Weight: 162.19 Beilstein Registry Number: 3197783 EC Number: 213-366-3

GRADE & PURITY ≥98%

Synonyms

Cyclopropanecarboxylicacid,2-phenyl-,(1R,2R)-rel- | Cyclopropanecarboxylic acid, 2-phenyl-, (1R,2R)- | trans-2-Phenylcyclopropane-1-carboxylic acid, 95% | rac trans-2-Phenylcyclopropanecarboxylic Acid | Trans-2-Phenylcyclopropancarboxylic acid | 7696C9G4P

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Cyclopropanecarboxylicacid, 2-phenyl-, (1R, 2R)-rel- | Cyclopropanecarboxylic acid, 2-phenyl-, (1R, 2R)- | trans-2-Phenylcyclopropane-1-carboxylic acid, 95% | rac trans-2-Phenylcyclopropanecarboxylic Acid | Trans-2-Phenylcyclopropancarboxylic acid | 7696C9G4P

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488188899
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488188899
• Canonical Smiles: C1C(C1C(=O)O)C2=CC=CC=C2
• IUPAC Name: (1R,2R)-2-phenylcyclopropane-1-carboxylic acid
• InChIKey: AHDDRJBFJBDEPW-DTWKUNHWSA-N
• INCHI: 1S/C10H10O2/c11-10(12)9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6H2,(H,11,12)/t8-,9+/m0/s1
• Isomeric SMILES: C1[C@H]([C@@H]1C(=O)O)C2=CC=CC=C2
• WGK Germany: 3
• Molecular Weight: 162.19
• Beilstein: 3197783
• Reaxy-Rn: 2045851
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2045851&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Cyclopropanecarboxylic acids Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Cyclopropanecarboxylic acid or derivatives - Cyclopropanecarboxylic acid - Monocyclic benzene moiety - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• External Descriptors: benzenes

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

• Melt Point(°C): 88 °C
• Molecular Weight: 162.180 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 162.068 Da
• Monoisotopic Mass: 162.068 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 182.000
• 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