(1S,2R)-rel-2-(4-chloro-3-fluorophenyl)cyclopropan-1-amine hydrochloride - ≥97% , CAS No.1807938-62-0

CAS: 1807938-62-0 Cat. No.: S175149 Molecular Weight: 222.08 EC Number: 844-363-0 PubChem CID: 127263334

GRADE & PURITY ≥97%

Synonyms

(1S,2R)-rel-2-(4-Chloro-3-fluorophenyl)cyclopropan-1-amine HCl | MFCD30502625 | AKOS030627752 | Cyclopropanamine, 2-(4-chloro-3-fluorophenyl)-, hydrochloride (1:1), (1R,2S)-rel- | P16405 | AMY35692 | (1S,2R)-2-(4-chloro-3-fluorophenyl)cyclopropan-1-amine;

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

(1S, 2R)-rel-2-(4-Chloro-3-fluorophenyl)cyclopropan-1-amine HCl | MFCD30502625 | AKOS030627752 | Cyclopropanamine, 2-(4-chloro-3-fluorophenyl)-, hydrochloride (1:1), (1R, 2S)-rel- | P16405 | AMY35692 | (1S, 2R)-2-(4-chloro-3-fluorophenyl)cyclopropan-1-amine;

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1C(C1N)C2=CC(=C(C=C2)Cl)F.Cl
• IUPAC Name: (1S,2R)-2-(4-chloro-3-fluorophenyl)cyclopropan-1-amine;hydrochloride
• InChIKey: HUBHZRKHOYLABE-VNUWRVCDSA-N
• INCHI: 1S/C9H9ClFN.ClH/c10-7-2-1-5(3-8(7)11)6-4-9(6)12;/h1-3,6,9H,4,12H2;1H/t6-,9+;/m1./s1
• Isomeric SMILES: C1[C@@H]([C@H]1N)C2=CC(=C(C=C2)Cl)F.Cl
• PubChem CID: 127263334
• Molecular Weight: 222.08

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: Fluorobenzenes
• Alternative Parents: Chlorobenzenes Vinyl fluorides Vinyl chlorides Fluoroalkenes Chloroalkenes Organopnictogen compounds Organofluorides Organochlorides Monoalkylamines Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Fluorobenzene - Chlorobenzene - Fluoroalkene - Chloroalkene - Haloalkene - Vinyl halide - Vinyl fluoride - Vinyl chloride - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Hydrochloride - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Primary aliphatic amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as fluorobenzenes. These are compounds containing one or more fluorine atoms 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: 222.080 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 221.017 Da
• Monoisotopic Mass: 221.017 Da
• Topological Polar Surface Area: 26.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 176.000
• 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: 2

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