GRADE & PURITY ≥95%

Synonyms

2-amino-1-(3,4-difluorophenyl)ethanol | 2-amino-1-(3,4-difluoro-phenyl)-ethanol | 2-amino-1-(3,4-difluorophenyl)-ethanol | Benzenemethanol, | Benzenemethanol, alpha-(aminomethyl)-3,4-difluoro- | C77696 | Z330910382 | AKOS000124033 | DTXSID90588049 | EN30

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

2-amino-1-(3, 4-difluorophenyl)ethanol | 2-amino-1-(3, 4-difluoro-phenyl)-ethanol | 2-amino-1-(3, 4-difluorophenyl)-ethanol | Benzenemethanol, | Benzenemethanol, alpha-(aminomethyl)-3, 4-difluoro- | C77696 | Z330910382 | AKOS000124033 | DTXSID90588049 | EN30

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C=C1C(CN)O)F)F
• IUPAC Name: 2-amino-1-(3,4-difluorophenyl)ethanol
• InChIKey: CXJWXUGRWAXKAF-UHFFFAOYSA-N
• INCHI: 1S/C8H9F2NO/c9-6-2-1-5(3-7(6)10)8(12)4-11/h1-3,8,12H,4,11H2
• Isomeric SMILES: C1=CC(=C(C=C1C(CN)O)F)F
• Molecular Weight: 173.15
• Reaxy-Rn: 2967541
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2967541&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: Fluorobenzenes
• Alternative Parents: Aralkylamines Aryl fluorides Secondary alcohols 1,2-aminoalcohols Organopnictogen compounds Organofluorides Monoalkylamines Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Fluorobenzene - Aralkylamine - Aryl fluoride - Aryl halide - Secondary alcohol - 1,2-aminoalcohol - Organic oxygen compound - Aromatic alcohol - Primary amine - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Primary aliphatic amine - Organic nitrogen compound - Alcohol - Amine - Hydrocarbon derivative - Organopnictogen compound - 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

Associated Targets(non-human)

Pseudomonas aeruginosa (123386 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 173.160 g/mol
• XLogP3: -0.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 173.065 Da
• Monoisotopic Mass: 173.065 Da
• Topological Polar Surface Area: 46.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 145.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1