3-(4-(Bromomethyl)phenyl)thiophene - ≥95% , CAS No.108912-09-0

CAS: 108912-09-0 Cat. No.: B1354498 Molecular Weight: 253.15 EC Number: 842-559-0 PubChem CID: 13773538

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1CBr)C2=CSC=C2
• IUPAC Name: 3-[4-(bromomethyl)phenyl]thiophene
• InChIKey: CCUJJVAQFMGIJO-UHFFFAOYSA-N
• INCHI: 1S/C11H9BrS/c12-7-9-1-3-10(4-2-9)11-5-6-13-8-11/h1-6,8H,7H2
• Isomeric SMILES: C1=CC(=CC=C1CBr)C2=CSC=C2
• PubChem CID: 13773538
• Molecular Weight: 253.15

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzyl halides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzyl halides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyl bromides
• Alternative Parents: Thiophenes Heteroaromatic compounds Organobromides Hydrocarbon derivatives Alkyl bromides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzyl bromide - Heteroaromatic compound - Thiophene - Organoheterocyclic compound - Hydrocarbon derivative - Organobromide - Organohalogen compound - Alkyl halide - Alkyl bromide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzyl bromides. These are organic compounds containing a benzene skeleton substituted with a bromomethyl group.
• 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

Chemical and Physical Properties

• Molecular Weight: 253.160 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 251.961 Da
• Monoisotopic Mass: 251.961 Da
• Topological Polar Surface Area: 28.200 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 152.000
• 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