3-(4-bromophenoxy)propanoic acid - ≥97% , CAS No.93670-18-9

CAS: 93670-18-9 Cat. No.: B358329 分子式: C₉H₉BrO₃ 分子量: 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

Room temperature

Shipped In

Normal

Specifications

同義語

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 |

仕様と純度

≥97%

保管条件

Room temperature

入荷

Normal

純度

≥97%

名前と識別子

パブケム・シド

508809111

パブケム・シド・ウル

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

カノニカル・スマイル

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)

異性体SMILES

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

分子量

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
    • 分類 Benzene and substituted derivatives
      • Subclass 3-phenoxypropionic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: 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
• 説明: 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

化学的性質と物理的性質

• 分子量: 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