2-(4-Bromophenyl)-5-phenylthiophene - ≥98%(HPLC) , CAS No.118621-30-0

CAS: 118621-30-0 Cat. No.: B152472 Formule: C₁₆H₁₁BrS Poids moléculaire: 315.23

GRADE & PURITY ≥98%(HPLC)

Storage

Room temperature

Shipped In

Normal

Specifications

Spécifications et pureté

≥98%(HPLC)

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥98%(HPLC)

Noms et identifiants

• Pubchem Sid: 488196626
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488196626
• Sourires canoniques: C1=CC=C(C=C1)C2=CC=C(S2)C3=CC=C(C=C3)Br
• IUPAC Name: 2-(4-bromophenyl)-5-phenylthiophene
• InChIKey: YMDCOEOZWHXGTM-UHFFFAOYSA-N
• INCHI: 1S/C16H11BrS/c17-14-8-6-13(7-9-14)16-11-10-15(18-16)12-4-2-1-3-5-12/h1-11H
• Isomères SMILES: C1=CC=C(C=C1)C2=CC=C(S2)C3=CC=C(C=C3)Br
• Poids moléculaire: 315.23
• Reaxy-Rn: 7026218
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7026218&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Bromobenzenes
• Alternative Parents: 2,5-disubstituted thiophenes Aryl bromides Heteroaromatic compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2,5-disubstituted thiophene - Bromobenzene - Aryl halide - Aryl bromide - Heteroaromatic compound - Thiophene - Organoheterocyclic compound - Hydrocarbon derivative - Organobromide - Organohalogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as bromobenzenes. These are organic compounds containing a bromine atom attached to a 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

Propriétés chimiques et physiques

• Point de fusion (°C): 190 °C
• Poids moléculaire: 315.200 g/mol
• XLogP3: 5.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 313.976 Da
• Monoisotopic Mass: 313.976 Da
• Topological Polar Surface Area: 28.200 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 254.000
• 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

Références

1. Meng Xiaoyu, Zhao Huiru, Zhao Ajiao, Shi Xuan, Qiu Hua, Chen Kunlin.  (2025)  Synthesis of Peppermint Oil-Loaded Photosensitized β-Cyclodextrin Microcapsules and Their Application in Health-Protective Textile Coatings.  FIBERS AND POLYMERS,      [PMID:] [10.1007/s12221-025-01295-3]

Foire aux questions

What is the purity of this product, and how is it determined?

This product is supplied at ≥98% purity, determined by HPLC. Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 118621-30-0, the molecular formula is C16H11BrS, and the molecular weight is 315.23 g/mol. InChIKey YMDCOEOZWHXGTM-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.