(R)-2,6-Dichloro-3-fluoro-α-methylbenzyl Alcohol - ≥98%(GC) , CAS No.330156-50-8

CAS: 330156-50-8 Cat. No.: R160844 Molecular Weight: 209.04 EC Number: 808-063-3

GRADE & PURITY ≥98%(GC)

Synonyms

(R)-1-(2,6-dichloro-3-fluorophenyl)ethanol | (R)-1-(2,6-Dichloro-3-fluorophenyl)-ethanol | EN300-52717 | BCP04719 | AKOS015840295 | C8H7Cl2FO | (1R)-1-(2,6-dichloro-3-fluorophenyl)ethanol | (R)-2,6-Dichloro-3-fluoro-alpha-methylbenzyl Alcohol | DTXSID1046

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

(R)-1-(2, 6-dichloro-3-fluorophenyl)ethanol | (R)-1-(2, 6-Dichloro-3-fluorophenyl)-ethanol | EN300-52717 | BCP04719 | AKOS015840295 | C8H7Cl2FO | (1R)-1-(2, 6-dichloro-3-fluorophenyl)ethanol | (R)-2, 6-Dichloro-3-fluoro-alpha-methylbenzyl Alcohol | DTXSID1046

Specifications & Purity

≥98%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 488197417
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488197417
• Canonical Smiles: CC(C1=C(C=CC(=C1Cl)F)Cl)O
• IUPAC Name: (1R)-1-(2,6-dichloro-3-fluorophenyl)ethanol
• InChIKey: JAOYKRSASYNDGH-SCSAIBSYSA-N
• INCHI: 1S/C8H7Cl2FO/c1-4(12)7-5(9)2-3-6(11)8(7)10/h2-4,12H,1H3/t4-/m1/s1
• Isomeric SMILES: C[C@H](C1=C(C=CC(=C1Cl)F)Cl)O
• Molecular Weight: 209.04
• Reaxy-Rn: 14300387
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14300387&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Halobenzenes
        • Level5 Chlorobenzenes
          • Level6 Dichlorobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Chlorobenzenes
• Direct Parent: Dichlorobenzenes
• Alternative Parents: Fluorobenzenes Aryl fluorides Aryl chlorides Secondary alcohols Organofluorides Organochlorides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 1,3-dichlorobenzene - Fluorobenzene - Aryl halide - Aryl fluoride - Aryl chloride - Secondary alcohol - Organic oxygen compound - Hydrocarbon derivative - Aromatic alcohol - Organooxygen compound - Organofluoride - Organochloride - Organohalogen compound - Alcohol - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dichlorobenzenes. These are compounds containing a benzene with exactly two chlorine atoms attached to it.
• 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

• Solubility: Soluble in Methanol
• Specific Rotation[α]: -8.0° (C=5,MeOH)
• Melt Point(°C): 43 °C
• Molecular Weight: 209.040 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 207.986 Da
• Monoisotopic Mass: 207.986 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 156.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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