2,5-DIMETHOXYBENZYL CHLORIDE - ≥98% , CAS No.3840-27-5

CAS: 3840-27-5 Cat. No.: D170056 Molecular Weight: 186.64 EC Number: 621-887-6

GRADE & PURITY ≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Specifications & Purity

≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC1=CC(=C(C=C1)OC)CCl
• IUPAC Name: 2-(chloromethyl)-1,4-dimethoxybenzene
• InChIKey: NJBICLSFUUJIDH-UHFFFAOYSA-N
• INCHI: 1S/C9H11ClO2/c1-11-8-3-4-9(12-2)7(5-8)6-10/h3-5H,6H2,1-2H3
• Isomeric SMILES: COC1=CC(=C(C=C1)OC)CCl
• Molecular Weight: 186.64
• Reaxy-Rn: 2255336
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2255336&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Methoxybenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Dimethoxybenzenes
• Alternative Parents: Phenoxy compounds Benzyl chlorides Anisoles Alkyl aryl ethers Organochlorides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-dimethoxybenzene - Dimethoxybenzene - Phenoxy compound - Anisole - Benzyl halide - Benzyl chloride - Phenol ether - Alkyl aryl ether - Ether - Organic oxygen compound - Organochloride - Organohalogen compound - Organooxygen compound - Hydrocarbon derivative - Alkyl halide - Alkyl chloride - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.
• 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

• Sensitivity: Moisture sensitive
• Molecular Weight: 186.630 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 186.045 Da
• Monoisotopic Mass: 186.045 Da
• Topological Polar Surface Area: 18.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 130.000
• 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