4,4'-Dichloro-α-methylbenzhydrol - ≥96% , CAS No.80-06-8

CAS: 80-06-8 Cat. No.: D154165 Molecular Weight: 267.15 EC Number: 201-246-3

GRADE & PURITY ≥96%

Synonyms

Dimit | DIMITE | DCPC | 1,1-Bis(p-chorophenyl)ethanol | Di(p-chlorophenyl)ethanol | 1,1-Bis(4-chlorophenyl)ethanol | Dichlorodiphenylethanol | Chlorfenethol | Qikron | BCPE | Mikazene | BCPE (pesticide) | DCPE | 4,4'-Dichloro-alpha-methylbenzhydrol | Mica

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

Dimit | DIMITE | DCPC | 1, 1-Bis(p-chorophenyl)ethanol | Di(p-chlorophenyl)ethanol | 1, 1-Bis(4-chlorophenyl)ethanol | Dichlorodiphenylethanol | Chlorfenethol | Qikron | BCPE | Mikazene | BCPE (pesticide) | DCPE | 4, 4'-Dichloro-alpha-methylbenzhydrol | Mica

Specifications & Purity

≥96%

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

≥96%

Names and Identifiers

• Canonical Smiles: CC(C1=CC=C(C=C1)Cl)(C2=CC=C(C=C2)Cl)O
• IUPAC Name: 1,1-bis(4-chlorophenyl)ethanol
• InChIKey: URYAFVKLYSEINW-UHFFFAOYSA-N
• INCHI: 1S/C14H12Cl2O/c1-14(17,10-2-6-12(15)7-3-10)11-4-8-13(16)9-5-11/h2-9,17H,1H3
• Isomeric SMILES: CC(C1=CC=C(C=C1)Cl)(C2=CC=C(C=C2)Cl)O
• Molecular Weight: 267.15
• Reaxy-Rn: 2505345
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2505345&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Chlorobenzenes Aryl chlorides Tertiary alcohols Organochlorides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylmethane - Halobenzene - Chlorobenzene - Aryl halide - Aryl chloride - Tertiary alcohol - Organic oxygen compound - Hydrocarbon derivative - Aromatic alcohol - Organooxygen compound - Organochloride - Organohalogen compound - Alcohol - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
• External Descriptors: Acaricides

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

Associated Targets(Human)

MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)

Discover Target: MEN1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Rorc Nuclear receptor ROR-gamma (89407 Activities)

Discover Target: Rorc

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: heat sensitive
• Melt Point(°C): 70℃
• Molecular Weight: 267.100 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 266.027 Da
• Monoisotopic Mass: 266.027 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 219.000
• 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

References

1. Jiajia Sun, Liqiang Liu, Shanshan Song, Gang Cui, Hua Kuang.  (2018)  Development of an immunochromatographic strip assay for three major capsaicinoids based on an ultrasensitive monoclonal antibody.  FOOD AND AGRICULTURAL IMMUNOLOGY,      [PMID:] [10.1080/09540105.2018.1490394]

2. Kunying Nie, Jiali Zhang, Haitao Xu, Keyun Ren, Chunlei Yu, Qi Zhang, Falan Li, Qingqing Yang.  (2024)  Reverse design of haptens based on antigen spatial conformation to prepare anti-capsaicinoids&gingerols antibodies for monitoring of gutter cooking oil.  Food Chemistry-X,      [PMID:38524780] [10.1016/j.fochx.2024.101273]