4-Chloro-3′,4′-dimethoxybenzophenone - ≥98% , CAS No.116412-83-0

CAS: 116412-83-0 Cat. No.: C353676 Formule: C₁₅H₁₃ClO₃ Poids moléculaire: 276.72 Numéro CE: 404-610-1

GRADE & PURITY ≥98%

Synonyms

4-Chloro-3 inverted exclamation mark ,4 inverted exclamation mark -dimethoxybenzophenone | SCHEMBL6839373 | FT-0742190 | (4-Chloro-phenyl)-(3,4-dimethoxy-phenyl)-methanone | (4-chlorophenyl)-(3,4-dimethoxyphenyl)methanone | (4-Chlorophenyl)(3,4-dimethoxyp

Storage

Room temperature

Shipped In

Normal

Specifications

Synonymes

4-Chloro-3 inverted exclamation mark ,4 inverted exclamation mark -dimethoxybenzophenone | SCHEMBL6839373 | FT-0742190 | (4-Chloro-phenyl)-(3,4-dimethoxy-phenyl)-methanone | (4-chlorophenyl)-(3,4-dimethoxyphenyl)methanone | (4-Chlorophenyl)(3,4-dimethoxyp

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥98%

Noms et identifiants

Pubchem Sid

488191490

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488191490

Sourires canoniques

COC1=C(C=C(C=C1)C(=O)C2=CC=C(C=C2)Cl)OC

IUPAC Name

(4-chlorophenyl)-(3,4-dimethoxyphenyl)methanone

InChIKey

MLLIIHAKTPXMFF-UHFFFAOYSA-N

INCHI

1S/C15H13ClO3/c1-18-13-8-5-11(9-14(13)19-2)15(17)10-3-6-12(16)7-4-10/h3-9H,1-2H3

Isomères SMILES

COC1=C(C=C(C=C1)C(=O)C2=CC=C(C=C2)Cl)OC

Poids moléculaire

276.72

Reaxy-Rn

9852218

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9852218&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzophenones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzophenones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzophenones
• Alternative Parents: Diphenylmethanes Aryl-phenylketones Dimethoxybenzenes Phenoxy compounds Benzoyl derivatives Anisoles Chlorobenzenes Alkyl aryl ethers Aryl chlorides Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzophenone - Diphenylmethane - Aryl-phenylketone - Dimethoxybenzene - O-dimethoxybenzene - Anisole - Phenoxy compound - Benzoyl - Phenol ether - Aryl ketone - Methoxybenzene - Halobenzene - Chlorobenzene - Alkyl aryl ether - Aryl chloride - Aryl halide - Ketone - Ether - Organochloride - Organohalogen compound - Organic oxygen compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl 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

Mécanismes d'action

Propriétés chimiques et physiques

• Indice de réfraction: n20D1.57 (Predicted)
• Point d'ébullition (°C): ~414.5° C at 760 mmHg (Predicted)
• Point de fusion (°C): 127.28° C (Predicted)
• Poids moléculaire: 276.710 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 276.055 Da
• Monoisotopic Mass: 276.055 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 300.000
• 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