4-Chloro-2-methylbenzyl Alcohol - ≥98%(GC) , CAS No.129716-11-6

CAS: 129716-11-6 Cat. No.: C153314 Molecular Weight: 156.61 EC Number: 625-731-8

GRADE & PURITY ≥98%(GC)

Synonyms

4-Chloro-2-methylbenzyl alcohol, 97% | A888829 | 4-CHLORO-2-METHYLBENZYL ALCOHOL 97 | C3069 | T70197 | AKOS006337748 | 4-Chloro-2-methylbenzyl alcohol | J-005706 | (4-chloro-2-methylphenyl)methanol | (4-Chloro-2-methyl-phenyl)-methanol | Benzenemethanol,

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

4-Chloro-2-methylbenzyl alcohol, 97% | A888829 | 4-CHLORO-2-METHYLBENZYL ALCOHOL 97 | C3069 | T70197 | AKOS006337748 | 4-Chloro-2-methylbenzyl alcohol | J-005706 | (4-chloro-2-methylphenyl)methanol | (4-Chloro-2-methyl-phenyl)-methanol | Benzenemethanol,

Specifications & Purity

≥98%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 504761511
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504761511
• Canonical Smiles: CC1=C(C=CC(=C1)Cl)CO
• IUPAC Name: (4-chloro-2-methylphenyl)methanol
• InChIKey: AHXBDGJNZJKLNE-UHFFFAOYSA-N
• INCHI: 1S/C8H9ClO/c1-6-4-8(9)3-2-7(6)5-10/h2-4,10H,5H2,1H3
• Isomeric SMILES: CC1=C(C=CC(=C1)Cl)CO
• WGK Germany: 3
• Molecular Weight: 156.61
• Reaxy-Rn: 2517139
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2517139&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzyl alcohols
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyl alcohols
• Alternative Parents: Toluenes Chlorobenzenes Aryl chlorides Primary alcohols Organochlorides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzyl alcohol - Toluene - Halobenzene - Chlorobenzene - Aryl halide - Aryl chloride - Organic oxygen compound - Hydrocarbon derivative - Aromatic alcohol - Primary alcohol - Organooxygen compound - Organochloride - Organohalogen compound - Alcohol - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzyl alcohols. These are organic compounds containing the phenylmethanol substructure.
• 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
• Melt Point(°C): 62 °C
• Molecular Weight: 156.610 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 156.034 Da
• Monoisotopic Mass: 156.034 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 105.000
• 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