3-Chloro-4-(3-fluorobenzyloxy)aniline - ≥98% , CAS No.202197-26-0

CAS: 202197-26-0 Cat. No.: C153579 Molecular Weight: 251.69 EC Number: 445-590-4

GRADE & PURITY ≥98%

Synonyms

3-chloro-4-[(3-fluorophenyl)methoxy]aniline hydrochloride;3-Chloro-4-(3-fluorobenzyloxy)aniline | EN300-31606 | FT-0659411 | 3-chloro-4-(3-fluorobenzyloxy)aniline, AldrichCPR | AM20060861 | AKOS008093322 | EC 445-590-4 | TS-00798 | YGJDUUUPLPMKSN-UHFFFAOY

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

3-chloro-4-[(3-fluorophenyl)methoxy]aniline hydrochloride;3-Chloro-4-(3-fluorobenzyloxy)aniline | EN300-31606 | FT-0659411 | 3-chloro-4-(3-fluorobenzyloxy)aniline, AldrichCPR | AM20060861 | AKOS008093322 | EC 445-590-4 | TS-00798 | YGJDUUUPLPMKSN-UHFFFAOY

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488196185
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488196185
• Canonical Smiles: C1=CC(=CC(=C1)F)COC2=C(C=C(C=C2)N)Cl
• IUPAC Name: 3-chloro-4-[(3-fluorophenyl)methoxy]aniline
• InChIKey: AYPFEYDGZDPAPE-UHFFFAOYSA-N
• INCHI: 1S/C13H11ClFNO/c14-12-7-11(16)4-5-13(12)17-8-9-2-1-3-10(15)6-9/h1-7H,8,16H2
• Isomeric SMILES: C1=CC(=CC(=C1)F)COC2=C(C=C(C=C2)N)Cl
• Alternate CAS: 202197-26-0
• Molecular Weight: 251.69
• Reaxy-Rn: 9330964
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9330964&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers
      • Subclass Aminophenyl ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Aminophenyl ethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Aminophenyl ethers
• Alternative Parents: Phenoxy compounds Aniline and substituted anilines Fluorobenzenes Chlorobenzenes Alkyl aryl ethers Aryl fluorides Aryl chlorides Primary amines Organofluorides Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aminophenyl ether - Phenoxy compound - Aniline or substituted anilines - Alkyl aryl ether - Chlorobenzene - Fluorobenzene - Halobenzene - Aryl chloride - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Ether - Organic nitrogen compound - Organohalogen compound - Organochloride - Organofluoride - Organonitrogen compound - Organooxygen compound - Primary amine - Hydrocarbon derivative - Organic oxygen compound - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aminophenyl ethers. These are aromatic compounds that contain a phenol ether, which carries an amine group on the 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

• Melt Point(°C): 78-82℃
• Molecular Weight: 251.680 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 251.051 Da
• Monoisotopic Mass: 251.051 Da
• Topological Polar Surface Area: 35.300 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 241.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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