Ethyl 3-bromo-4-cyanobenzoate - ≥95% , CAS No.362527-61-5

CAS: 362527-61-5 Cat. No.: E192995 Summenformel: C₁₀H₈BrNO₂ Molekulargewicht: 254.08

GRADE & PURITY ≥95%

Synonyms

ethyl 3-bromanyl-4-cyano-benzoate | SY022570 | GS-3954 | A856427 | AKOS015917643 | ethyl 3-bromo-4-cyanobenzoate | Benzoic acid, 3-bromo-4-cyano-, ethyl ester | SCHEMBL2421850 | DTXSID10593231 | 3-bromo-4-cyanobenzoic acid ethyl ester | MFCD13184275 | FT-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

ethyl 3-bromanyl-4-cyano-benzoate | SY022570 | GS-3954 | A856427 | AKOS015917643 | ethyl 3-bromo-4-cyanobenzoate | Benzoic acid, 3-bromo-4-cyano-, ethyl ester | SCHEMBL2421850 | DTXSID10593231 | 3-bromo-4-cyanobenzoic acid ethyl ester | MFCD13184275 | FT-

Spezifikationen & Reinheit

≥95%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥95%

Namen und Kennungen

Kanonisches Lächeln

CCOC(=O)C1=CC(=C(C=C1)C#N)Br

IUPAC Name

ethyl 3-bromo-4-cyanobenzoate

InChIKey

SVBBQSMUEOIQDZ-UHFFFAOYSA-N

INCHI

1S/C10H8BrNO2/c1-2-14-10(13)7-3-4-8(6-12)9(11)5-7/h3-5H,2H2,1H3

Isomere SMILES

CCOC(=O)C1=CC(=C(C=C1)C#N)Br

Molekulargewicht

254.08

Reaxy-Rn

9904885

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9904885&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: 3-halobenzoic acids and derivatives Benzoyl derivatives Benzonitriles Bromobenzenes Aryl bromides Carboxylic acid esters Nitriles Organooxygen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoate ester - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzonitrile - Benzoyl - Bromobenzene - Halobenzene - Aryl halide - Aryl bromide - Carboxylic acid ester - Carboxylic acid derivative - Nitrile - Carbonitrile - Organic oxide - Organohalogen compound - Organobromide - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Cyanide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 254.080 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 252.974 Da
• Monoisotopic Mass: 252.974 Da
• Topological Polar Surface Area: 50.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 258.000
• 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