3,4-Dichloroanisole - ≥98% , CAS No.36404-30-5

CAS: 36404-30-5 Cat. No.: D300176 Molecular Weight: 117.03 EC Number: 609-241-1

GRADE & PURITY ≥98%

Synonyms

4,5-dichlorophenyl methyl ether | DTXSID60189926 | SCHEMBL1145316 | 3,4-Dichloroanisole | EN300-7057467 | 1,2-dichloro-4-methoxy-benzene;3,4-Dichloroanisole | AS-59716 | SY235910 | Benzene, 1,2-dichloro-4-methoxy | Benzene, 1,2-dichloro-4-methoxy- | AKOS0

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

4, 5-dichlorophenyl methyl ether | DTXSID60189926 | SCHEMBL1145316 | 3, 4-Dichloroanisole | EN300-7057467 | 1, 2-dichloro-4-methoxy-benzene;3, 4-Dichloroanisole | AS-59716 | SY235910 | Benzene, 1, 2-dichloro-4-methoxy | Benzene, 1, 2-dichloro-4-methoxy- | AKOS0

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC1=CC(=C(C=C1)Cl)Cl
• IUPAC Name: 1,2-dichloro-4-methoxybenzene
• InChIKey: VISJRVXHPNMYRH-UHFFFAOYSA-N
• INCHI: 1S/C7H6Cl2O/c1-10-5-2-3-6(8)7(9)4-5/h2-4H,1H3
• Isomeric SMILES: COC1=CC(=C(C=C1)Cl)Cl
• Molecular Weight: 117.03
• Reaxy-Rn: 775080
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=775080&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Halobenzenes
        • Level5 Chlorobenzenes
          • Level6 Dichlorobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Chlorobenzenes
• Direct Parent: Dichlorobenzenes
• Alternative Parents: Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Aryl chlorides Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Methoxybenzene - Phenol ether - 1,2-dichlorobenzene - Anisole - Alkyl aryl ether - Aryl halide - Aryl chloride - Ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dichlorobenzenes. These are compounds containing a benzene with exactly two chlorine atoms attached to it.
• 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

• Refractive Index: 1.5570
• Flash Point(°F): 230°F
• Flash Point(°C): >110°C
• Boil Point(°C): 200-204°C
• Melt Point(°C): -8°C
• Molecular Weight: 177.020 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 175.98 Da
• Monoisotopic Mass: 175.98 Da
• Topological Polar Surface Area: 9.200 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 108.000
• 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