trans-2-(4-bromophenyl)cyclopropanecarboxylic acid - ≥97% , CAS No.6142-65-0

CAS: 6142-65-0 Cat. No.: T634219 Molecular Weight: 241.08 EC Number: 852-794-0

GRADE & PURITY ≥97%

Synonyms

MFCD29055398 | (trans)-2-(4-bromophenyl) cyclopropanecarboxylic acid | 2-(trans)-(4-bromophenyl)cyclopropanecarboxylic acid | trans-(+/-)-2-(4-bromo-phenyl)-cyclopropanecarboxylic acid | A1-02943 | W19711 | EN300-250827 | MFCD17215399 | rac-(1R,2R)-2-(4-b

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

MFCD29055398 | (trans)-2-(4-bromophenyl) cyclopropanecarboxylic acid | 2-(trans)-(4-bromophenyl)cyclopropanecarboxylic acid | trans-(+/-)-2-(4-bromo-phenyl)-cyclopropanecarboxylic acid | A1-02943 | W19711 | EN300-250827 | MFCD17215399 | rac-(1R, 2R)-2-(4-b

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1C(C1C(=O)O)C2=CC=C(C=C2)Br
• IUPAC Name: (1R,2R)-2-(4-bromophenyl)cyclopropane-1-carboxylic acid
• InChIKey: DPBUJVBXRABXRH-DTWKUNHWSA-N
• INCHI: 1S/C10H9BrO2/c11-7-3-1-6(2-4-7)8-5-9(8)10(12)13/h1-4,8-9H,5H2,(H,12,13)/t8-,9+/m0/s1
• Isomeric SMILES: C1[C@H]([C@@H]1C(=O)O)C2=CC=C(C=C2)Br
• Alternate CAS: 6142-65-0
• Molecular Weight: 241.08
• Reaxy-Rn: 3263724
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3263724&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Bromobenzenes
• Alternative Parents: Cyclopropanecarboxylic acids Aryl bromides Monocarboxylic acids and derivatives Carboxylic acids Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Bromobenzene - Aryl bromide - Aryl halide - Cyclopropanecarboxylic acid - Cyclopropanecarboxylic acid or derivatives - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxygen compound - Organohalogen compound - Organobromide - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as bromobenzenes. These are organic compounds containing a bromine atom attached to a benzene ring.
• 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: 241.080 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 239.979 Da
• Monoisotopic Mass: 239.979 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 209.000
• 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