3-Bromo-4-ethylbenzoic acid - ≥97% , CAS No.99548-53-5

CAS: 99548-53-5 Cat. No.: B196167 Summenformel: C₉H₉BrO₂ Molekulargewicht: 229.07 EG-Nummer: 821-661-9

GRADE & PURITY ≥97%

Synonyms

A846043 | DS-17824 | BCP20940 | XUESCTMXEQFNKI-UHFFFAOYSA-N | AKOS015842894 | SCHEMBL3576069 | C77389 | MFCD03819559 | STK681665 | ZDA54853 | EN300-204167 | 3-bromanyl-4-ethyl-benzoic acid | 3-Bromo-4-ethylbenzoicacid | DTXSID70428510 | FT-0659015 | 3-bro

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

A846043 | DS-17824 | BCP20940 | XUESCTMXEQFNKI-UHFFFAOYSA-N | AKOS015842894 | SCHEMBL3576069 | C77389 | MFCD03819559 | STK681665 | ZDA54853 | EN300-204167 | 3-bromanyl-4-ethyl-benzoic acid | 3-Bromo-4-ethylbenzoicacid | DTXSID70428510 | FT-0659015 | 3-bro

Spezifikationen & Reinheit

≥97%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥97%

Namen und Kennungen

Kanonisches Lächeln

CCC1=C(C=C(C=C1)C(=O)O)Br

IUPAC Name

3-bromo-4-ethylbenzoic acid

InChIKey

XUESCTMXEQFNKI-UHFFFAOYSA-N

INCHI

1S/C9H9BrO2/c1-2-6-3-4-7(9(11)12)5-8(6)10/h3-5H,2H2,1H3,(H,11,12)

Isomere SMILES

CCC1=C(C=C(C=C1)C(=O)O)Br

Molekulargewicht

229.07

Reaxy-Rn

2613415

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2613415&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Ebene5 Halobenzoic acids and derivatives
          • Ebene6 Halobenzoic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: Halobenzoic acids
• Alternative Parents: 3-halobenzoic acids Benzoic acids Benzoyl derivatives Bromobenzenes Aryl bromides Carboxylic acids Organooxygen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 3-halobenzoic acid or derivatives - 3-halobenzoic acid - Halobenzoic acid - Benzoic acid - Benzoyl - Halobenzene - Bromobenzene - Aryl halide - Aryl bromide - Carboxylic acid - Carboxylic acid derivative - Organic oxide - Organooxygen compound - Organobromide - Organohalogen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as halobenzoic acids. These are benzoic acids carrying a halogen atom on the benzene ring.
• 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: 229.070 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 227.979 Da
• Monoisotopic Mass: 227.979 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 170.000
• 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