4-Bromo-2-formylbenzoic acid - ≥98% , CAS No.871502-87-3

CAS: 871502-87-3 Cat. No.: B590435 Summenformel: C₈H₅BrO₃ Molekulargewicht: 229.03 EG-Nummer: 814-637-4

GRADE & PURITY ≥98%

Synonyms

Z1269230118 | AKOS005209323 | A862772 | SY242664 | 4-Bromo-2-formylbenzoicacid | PB43641 | 4-Bromo-2-formylbenzoic acid | 4-Bromo-2-formyl-benzoic acid | WJB50287 | GHVFFWJIPXPVBE-UHFFFAOYSA-N | MFCD11036374 | Benzoic acid, 4-bromo-2-formyl- | EN300-15645

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyme

Z1269230118 | AKOS005209323 | A862772 | SY242664 | 4-Bromo-2-formylbenzoicacid | PB43641 | 4-Bromo-2-formylbenzoic acid | 4-Bromo-2-formyl-benzoic acid | WJB50287 | GHVFFWJIPXPVBE-UHFFFAOYSA-N | MFCD11036374 | Benzoic acid, 4-bromo-2-formyl- | EN300-15645

Spezifikationen & Reinheit

≥98%

Storage

Store at 2-8°C,Argon charged

Verschickt in

Wet ice

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥98%

Namen und Kennungen

Pubchem Sid

508809580

Kanonisches Lächeln

C1=CC(=C(C=C1Br)C=O)C(=O)O

IUPAC Name

4-bromo-2-formylbenzoic acid

InChIKey

GHVFFWJIPXPVBE-UHFFFAOYSA-N

INCHI

1S/C8H5BrO3/c9-6-1-2-7(8(11)12)5(3-6)4-10/h1-4H,(H,11,12)

Isomere SMILES

C1=CC(=C(C=C1Br)C=O)C(=O)O

Alternative CAS-Nummer

871502-87-3

Molekulargewicht

229.03

Reaxy-Rn

5925938

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5925938&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: 4-halobenzoic acids Benzoic acids Benzoyl derivatives Benzaldehydes Bromobenzenes Aryl bromides Carboxylic acids Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 4-halobenzoic acid or derivatives - 4-halobenzoic acid - Halobenzoic acid - Benzoic acid - Benzaldehyde - Benzoyl - Aryl-aldehyde - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Carboxylic acid derivative - Carboxylic acid - Organohalogen compound - Organobromide - Aldehyde - Organooxygen compound - Organic oxygen compound - Organic oxide - 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: 229.030 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 227.942 Da
• Monoisotopic Mass: 227.942 Da
• Topological Polar Surface Area: 54.400 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 193.000
• 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