acide 3-(4-bromophénoxy)propanoïque - ≥97% , CAS No.93670-18-9

CAS: 93670-18-9 Cat. No.: B358329 Formule: C₉H₉BrO₃ Poids moléculaire: 245.07

GRADE & PURITY ≥97%

Synonyms

AM804579 | Z240085156 | DTXSID50428679 | AKOS000131718 | 3-(4-bromophenoxy)propanoic acid | NCGC00336795-01 | MFCD02295727 | SCHEMBL1822418 | SY123396 | AS-61073 | AB01330730-02 | 3-(4-bromophenoxy)propanoicacid | AN-829/13156514 | FT-0750267 | A916599 |

Storage

Température ambiante

Shipped In

Normal

Specifications

Synonymes

AM804579 | Z240085156 | DTXSID50428679 | AKOS000131718 | 3-(4-bromophenoxy)propanoic acid | NCGC00336795-01 | MFCD02295727 | SCHEMBL1822418 | SY123396 | AS-61073 | AB01330730-02 | 3-(4-bromophenoxy)propanoicacid | AN-829/13156514 | FT-0750267 | A916599 |

Spécifications et pureté

≥97%

Conditions de stockage de stockage

Température ambiante

Expédié en

Normal

Pureté

≥97%

Noms et identifiants

Pubchem Sid

508809111

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/508809111

Sourires canoniques

C1=CC(=CC=C1OCCC(=O)O)Br

IUPAC Name

3-(4-bromophenoxy)propanoic acid

InChIKey

IGFOICGMVYKSCD-UHFFFAOYSA-N

INCHI

1S/C9H9BrO3/c10-7-1-3-8(4-2-7)13-6-5-9(11)12/h1-4H,5-6H2,(H,11,12)

Isomères SMILES

C1=CC(=CC=C1OCCC(=O)O)Br

Poids moléculaire

245.07

Reaxy-Rn

2524886

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2524886&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass 3-phenoxypropionic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: 3-phenoxypropionic acids
• Intermediate Tree Nodes: Not available
• Direct Parent: 3-phenoxypropionic acids
• 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: 3-phenoxypropionic acid - Phenoxy compound - Phenol ether - Alkyl aryl ether - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Ether - Organic oxygen compound - Organohalogen compound - Organobromide - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 3-phenoxypropionic acids. These are aromatic compounds containing a 3-phenoxypropionic 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

Propriétés chimiques et physiques

• Poids moléculaire: 245.070 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 243.974 Da
• Monoisotopic Mass: 243.974 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 164.000
• 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