Bromopropylate solution - analytical standard, 10μg/ml in ethyl acetate,u=2% , CAS No.18181-80-1

CAS: 18181-80-1 Cat. No.: B114886 Summenformel: C₁₇H₁₆Br₂O₃ Molekulargewicht: 428.12 EG-Nummer: 242-070-7

GRADE & PURITY Analytical standard, 10μg/ml in ethyl acetate,u=2%

Synonyms

4-Bromo-alpha-(4-bromophenyl)-alpha-hydroxybenzeneacetic acid 1-methylethyl ester Isopropyl 4,4'-dibromobenzilate Phenisobromolate

Storage

Protected from light,Room temperature

Shipped In

Normal

Specifications

Synonyme

4-Bromo-alpha-(4-bromophenyl)-alpha-hydroxybenzeneacetic acid 1-methylethyl ester Isopropyl 4,4'-dibromobenzilate Phenisobromolate

Spezifikationen & Reinheit

analytical standard, 10μg/ml in ethyl acetate,u=2%

Storage

Protected from light,Room temperature

Verschickt in

Normal

Note

Analytischer Standard

Namen und Kennungen

• Pubchem Sid: 528773047
• Kanonisches Lächeln: CC(C)OC(=O)C(C1=CC=C(C=C1)Br)(C2=CC=C(C=C2)Br)O
• IUPAC Name: propan-2-yl 2,2-bis(4-bromophenyl)-2-hydroxyacetate
• InChIKey: FOANIXZHAMJWOI-UHFFFAOYSA-N
• INCHI: 1S/C17H16Br2O3/c1-11(2)22-16(20)17(21,12-3-7-14(18)8-4-12)13-5-9-15(19)10-6-13/h3-11,21H,1-2H3
• Isomere SMILES: CC(C)OC(=O)C(C1=CC=C(C=C1)Br)(C2=CC=C(C=C2)Br)O
• Molekulargewicht: 428.12
• Reaxy-Rn: 2152560
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2152560&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Bromobenzenes Aryl bromides Tertiary alcohols Carboxylic acid esters Monocarboxylic acids and derivatives Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylmethane - Bromobenzene - Halobenzene - Aryl halide - Aryl bromide - Tertiary alcohol - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Aromatic alcohol - Organooxygen compound - Organobromide - Organohalogen compound - Organic oxygen compound - Carbonyl group - Alcohol - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Beschreibung: 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: 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

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Empfindlichkeit: Light sensitive.
• Schmelzpunkt (°C): 77°C
• Molekulargewicht: 428.100 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 427.945 Da
• Monoisotopic Mass: 425.947 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 348.000
• 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