2-Chloro-4-(3-fluoro-4-methoxyphenyl)phenol - ≥95% , CAS No.1261892-00-5

CAS: 1261892-00-5 Cat. No.: C180828 Molecular Weight: 252.7

GRADE & PURITY ≥95%

Synonyms

AKOS015907927 | 3-Chloro-3'-fluoro-4'-methoxy-[1,1'-biphenyl]-4-ol | 3-Chloro-3'-fluoro-4'-methoxy[1,1'-biphenyl]-4-ol | BS-20122 | 2-CHLORO-4-(3-FLUORO-4-METHOXYPHENYL)PHENOL | DTXSID90685986 | SCHEMBL19270951 | MFCD18315600 | 1261892-00-5 | A889597 | [1

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AKOS015907927 | 3-Chloro-3'-fluoro-4'-methoxy-[1, 1'-biphenyl]-4-ol | 3-Chloro-3'-fluoro-4'-methoxy[1, 1'-biphenyl]-4-ol | BS-20122 | 2-CHLORO-4-(3-FLUORO-4-METHOXYPHENYL)PHENOL | DTXSID90685986 | SCHEMBL19270951 | MFCD18315600 | 1261892-00-5 | A889597 | [1

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC1=C(C=C(C=C1)C2=CC(=C(C=C2)O)Cl)F
• IUPAC Name: 2-chloro-4-(3-fluoro-4-methoxyphenyl)phenol
• InChIKey: BGJSWYUYDPQDAA-UHFFFAOYSA-N
• INCHI: 1S/C13H10ClFO2/c1-17-13-5-3-9(7-11(13)15)8-2-4-12(16)10(14)6-8/h2-7,16H,1H3
• Isomeric SMILES: COC1=C(C=C(C=C1)C2=CC(=C(C=C2)O)Cl)F
• Molecular Weight: 252.7
• Reaxy-Rn: 41442264
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=41442264&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Chlorinated biphenyls
• Alternative Parents: Phenoxy compounds O-chlorophenols Methoxybenzenes Anisoles Fluorobenzenes Chlorobenzenes Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Aryl fluorides Aryl chlorides Organofluorides Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Chlorinated biphenyl - Anisole - Phenoxy compound - 2-halophenol - 2-chlorophenol - Phenol ether - Methoxybenzene - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Alkyl aryl ether - Chlorobenzene - Fluorobenzene - Halobenzene - Aryl halide - Aryl fluoride - Aryl chloride - Ether - Organohalogen compound - Organochloride - Organic oxygen compound - Organofluoride - Organooxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as chlorinated biphenyls. These are organic compounds containing at least one chlorine atom attached to either benzene ring of the biphenyl moiety.
• 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: 252.670 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 252.035 Da
• Monoisotopic Mass: 252.035 Da
• Topological Polar Surface Area: 29.500 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 252.000
• 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