2-(3-Bromophenoxy)acetic acid - ≥98% , CAS No.1798-99-8

CAS: 1798-99-8 Cat. No.: B587723 Formule: C₈H₇BrO₃ Poids moléculaire: 231.04 Numéro CE: 696-386-9

GRADE & PURITY ≥98%

Synonyms

[(3-bromophenyl)oxy]acetic acid | STK441872 | Z56812737 | MFCD02081885 | InChI=1/C8H7BrO3/c9-6-2-1-3-7(4-6)12-5-8(10)11/h1-4H,5H2,(H,10,11) | SCHEMBL1958001 | (3-bromo-phenoxy)-acetic acid, AldrichCPR | A881217 | CRKQPDCSWOJBJY-UHFFFAOYSA- | EN300-00015 |

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Synonymes

[(3-bromophenyl)oxy]acetic acid | STK441872 | Z56812737 | MFCD02081885 | InChI=1/C8H7BrO3/c9-6-2-1-3-7(4-6)12-5-8(10)11/h1-4H,5H2,(H,10,11) | SCHEMBL1958001 | (3-bromo-phenoxy)-acetic acid, AldrichCPR | A881217 | CRKQPDCSWOJBJY-UHFFFAOYSA- | EN300-00015 |

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Store at 2-8°C,Desiccated

Expédié en

Wet ice

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥98%

Noms et identifiants

• Pubchem Sid: 508807877
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/508807877
• Sourires canoniques: C1=CC(=CC(=C1)Br)OCC(=O)O
• IUPAC Name: 2-(3-bromophenoxy)acetic acid
• InChIKey: CRKQPDCSWOJBJY-UHFFFAOYSA-N
• INCHI: 1S/C8H7BrO3/c9-6-2-1-3-7(4-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)
• Isomères SMILES: C1=CC(=CC(=C1)Br)OCC(=O)O
• Poids moléculaire: 231.04
• Reaxy-Rn: 2415528
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2415528&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Phenoxyacetic acid derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenoxyacetic acid derivatives
• Alternative Parents: Phenoxy compounds Phenol ethers Bromobenzenes Alkyl aryl ethers Aryl bromides Monocarboxylic acids and derivatives Carboxylic acids Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxyacetate - Phenoxy compound - Phenol ether - Alkyl aryl ether - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Organic oxygen compound - Carbonyl group - Organooxygen compound - Organic oxide - Organobromide - Hydrocarbon derivative - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenoxyacetic acid derivatives. These are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative.
• 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

Propriétés chimiques et physiques

• Poids moléculaire: 231.040 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 229.958 Da
• Monoisotopic Mass: 229.958 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 160.000
• 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