3-Bromo-4-methylthiophene - ≥95% , CAS No.30318-99-1

CAS: 30318-99-1 Cat. No.: B123867 Molecular Weight: 177.06 Beilstein Registry Number: 17(3/4)280 EC Number: 608-463-6

GRADE & PURITY ≥95%

Synonyms

TS-02448 | SY009333 | BIDD:GT0486 | 3-Bromo-4-methylthiophene, 95% | 4-bromo-3-methylthiophene | FT-0603711 | AC-6950 | B1541 | AMY10901 | W-200294 | SCHEMBL28235 | EN300-85065 | MFCD00130084 | GEO-00513 | MBUSOPVRLCFJCS-UHFFFAOYSA-N | DTXSID10370584 | Th

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

TS-02448 | SY009333 | BIDD:GT0486 | 3-Bromo-4-methylthiophene, 95% | 4-bromo-3-methylthiophene | FT-0603711 | AC-6950 | B1541 | AMY10901 | W-200294 | SCHEMBL28235 | EN300-85065 | MFCD00130084 | GEO-00513 | MBUSOPVRLCFJCS-UHFFFAOYSA-N | DTXSID10370584 | Th

Specifications & Purity

≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=CSC=C1Br
• IUPAC Name: 3-bromo-4-methylthiophene
• InChIKey: MBUSOPVRLCFJCS-UHFFFAOYSA-N
• INCHI: 1S/C5H5BrS/c1-4-2-7-3-5(4)6/h2-3H,1H3
• Isomeric SMILES: CC1=CSC=C1Br
• WGK Germany: 3
• Molecular Weight: 177.06
• Beilstein: 17(3/4)280
• Reaxy-Rn: 106400
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=106400&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organohalogen compounds
    • Class Aryl halides
      • Subclass Aryl bromides

• Kingdom: Organic compounds
• Superclass: Organohalogen compounds
• Class: Aryl halides
• Subclass: Aryl bromides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aryl bromides
• Alternative Parents: Thiophenes Heteroaromatic compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl bromide - Heteroaromatic compound - Thiophene - Organoheterocyclic compound - Hydrocarbon derivative - Organobromide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aryl bromides. These are organic compounds containing the acyl bromide functional 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

• Refractive Index: 1.579
• Flash Point(°F): 172.4 °F
• Flash Point(°C): 77°C(Lit.)
• Boil Point(°C): 180°C
• Molecular Weight: 177.060 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 175.93 Da
• Monoisotopic Mass: 175.93 Da
• Topological Polar Surface Area: 28.200 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 65.099
• 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