3,4,5-Trimethoxybenzyl chloride - ≥97% , CAS No.3840-30-0

CAS: 3840-30-0 Cat. No.: T170057 Molecular Weight: 216.66 Beilstein Registry Number: 911181 EC Number: 223-330-9 PubChem CID: 77448

GRADE & PURITY ≥97%

Synonyms

5-(Chloromethyl)-1,2,3-trimethoxybenzene | 3,4,5-Trimethoxybenzyl chloride, >=98.0% (AT) | NSC100940 | NSC-100940 | 3,4,5-trimethoxy benzyl chloride | 3,4,5-trimethoxy-alpha-chlorotoluene | 3,4,5 trimethoxybenzyl chloride | W-106487 | NSC 100940 | 3,4,5-t

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

5-(Chloromethyl)-1, 2, 3-trimethoxybenzene | 3, 4, 5-Trimethoxybenzyl chloride, >=98.0% (AT) | NSC100940 | NSC-100940 | 3, 4, 5-trimethoxy benzyl chloride | 3, 4, 5-trimethoxy-alpha-chlorotoluene | 3, 4, 5 trimethoxybenzyl chloride | W-106487 | NSC 100940 | 3, 4, 5-t

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504755178
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504755178
• Canonical Smiles: COC1=CC(=CC(=C1OC)OC)CCl
• IUPAC Name: 5-(chloromethyl)-1,2,3-trimethoxybenzene
• InChIKey: XXRUQNNAKXZSOS-UHFFFAOYSA-N
• INCHI: 1S/C10H13ClO3/c1-12-8-4-7(6-11)5-9(13-2)10(8)14-3/h4-5H,6H2,1-3H3
• WGK Germany: 3
• PubChem CID: 77448
• Molecular Weight: 216.66
• Beilstein: 911181

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: Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Organochlorides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Methoxybenzene - Benzyl chloride - Phenol ether - Anisole - Alkyl aryl ether - Ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organohalogen compound - Alkyl halide - Alkyl chloride - 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

• Sensitivity: Moisture sensitive.
• Melt Point(°C): 60-63 °C
• Molecular Weight: 216.660 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 216.055 Da
• Monoisotopic Mass: 216.055 Da
• Topological Polar Surface Area: 27.700 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 151.000
• 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