(3-(Chloromethyl)phenyl)methanol - ≥95% , CAS No.175464-51-4

CAS: 175464-51-4 Cat. No.: P730818 Molecular Weight: 156.61 EC Number: 189-262-6 PubChem CID: 22619263

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Product Properties

• ALogP: 1.4

Names and Identifiers

• Canonical Smiles: C1=CC(=CC(=C1)CCl)CO
• IUPAC Name: [3-(chloromethyl)phenyl]methanol
• InChIKey: ITAQTOPTBMDQGK-UHFFFAOYSA-N
• INCHI: 1S/C8H9ClO/c9-5-7-2-1-3-8(4-7)6-10/h1-4,10H,5-6H2
• Isomeric SMILES: C1=CC(=CC(=C1)CCl)CO
• PubChem CID: 22619263
• Molecular Weight: 156.61

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzyl halides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyl chlorides
• Alternative Parents: Benzyl alcohols Primary alcohols Organochlorides Hydrocarbon derivatives Aromatic alcohols Alkyl chlorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzyl chloride - Benzyl alcohol - Organic oxygen compound - Hydrocarbon derivative - Aromatic alcohol - Primary alcohol - Organooxygen compound - Organochloride - Organohalogen compound - Alkyl halide - Alkyl chloride - Alcohol - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzyl chlorides. These are organic compounds containing a benzene skeleton substituted with a chloromethyl group.
• 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: 156.610 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• 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: 95.300
• 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