α-(4-Chlorophenyl)-2-pyridinemethanol - ≥98%(GC)(T) , CAS No.27652-89-7

CAS: 27652-89-7 Cat. No.: A151083 Molecular Weight: 219.67 EC Number: 248-592-1

GRADE & PURITY ≥98%(GC)(T)

Synonyms

DS-4994 | J-016841 | DTXSID70583799 | 1H-Pyrrole-2,5-dione, 1-(2-aminoethyl)-, 2,2,2-trifluoroacetate (1:1) | NSC31264 | NSC-31264 | 2-Pyridinemethanol, .alpha.-(4-chlorophenyl)- | (4-Chlorophenyl)(2-pyridyl)methanol | EINECS 248-592-1 | C2646 | Propanoic

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

DS-4994 | J-016841 | DTXSID70583799 | 1H-Pyrrole-2, 5-dione, 1-(2-aminoethyl)-, 2, 2, 2-trifluoroacetate (1:1) | NSC31264 | NSC-31264 | 2-Pyridinemethanol, .alpha.-(4-chlorophenyl)- | (4-Chlorophenyl)(2-pyridyl)methanol | EINECS 248-592-1 | C2646 | Propanoic

Specifications & Purity

≥98%(GC)(T)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%(GC)(T)

Names and Identifiers

• Pubchem Sid: 488187071
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488187071
• Canonical Smiles: C1=CC=NC(=C1)C(C2=CC=C(C=C2)Cl)O
• IUPAC Name: (4-chlorophenyl)-pyridin-2-ylmethanol
• InChIKey: ZFUPOFQRQNJDNS-UHFFFAOYSA-N
• INCHI: 1S/C12H10ClNO/c13-10-6-4-9(5-7-10)12(15)11-3-1-2-8-14-11/h1-8,12,15H
• Isomeric SMILES: C1=CC=NC(=C1)C(C2=CC=C(C=C2)Cl)O
• Molecular Weight: 219.67
• Reaxy-Rn: 163500
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=163500&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: Chlorobenzenes
• Alternative Parents: Pyridines and derivatives Aryl chlorides Heteroaromatic compounds Secondary alcohols Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Chlorobenzene - Aryl chloride - Aryl halide - Pyridine - Heteroaromatic compound - Secondary alcohol - Azacycle - Organoheterocyclic compound - Aromatic alcohol - Alcohol - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as chlorobenzenes. These are compounds containing one or more chlorine atoms attached to a benzene 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

• Solubility: Soluble in Methanol
• Sensitivity: Air sensitive
• Melt Point(°C): 84℃
• Molecular Weight: 219.660 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 219.045 Da
• Monoisotopic Mass: 219.045 Da
• Topological Polar Surface Area: 33.100 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 192.000
• 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