2-((7-Bromobenzo[c ][1,2,5]thiadiazol-4-yl)methylene)malononitrile - ≥98%(HPLC) , CAS No.1335150-10-1

CAS: 1335150-10-1 Cat. No.: B290474 Molecular Weight: 291.13 EC Number: 802-801-8

GRADE & PURITY ≥98%(HPLC)

Synonyms

ZNWYPDKJWGLSQU-UHFFFAOYSA-N | 2-((7-Bromobenzo[c][1,2,5]thiadiazol-4-yl)methylene)malononitrile | 2-[(4-bromo-2,1,3-benzothiadiazol-7-yl)methylidene]propanedinitrile | 1335150-10-1 | AMY27176 | 2-[(7-Bromo-2,1,3-benzothiadiazol-4-yl)methylene]malononitril

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

ZNWYPDKJWGLSQU-UHFFFAOYSA-N | 2-((7-Bromobenzo[c][1, 2, 5]thiadiazol-4-yl)methylene)malononitrile | 2-[(4-bromo-2, 1, 3-benzothiadiazol-7-yl)methylidene]propanedinitrile | 1335150-10-1 | AMY27176 | 2-[(7-Bromo-2, 1, 3-benzothiadiazol-4-yl)methylene]malononitril

Specifications & Purity

≥98%(HPLC)

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 504772537
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504772537
• Canonical Smiles: C1=C(C2=NSN=C2C(=C1)Br)C=C(C#N)C#N
• IUPAC Name: 2-[(4-bromo-2,1,3-benzothiadiazol-7-yl)methylidene]propanedinitrile
• InChIKey: ZNWYPDKJWGLSQU-UHFFFAOYSA-N
• INCHI: 1S/C10H3BrN4S/c11-8-2-1-7(3-6(4-12)5-13)9-10(8)15-16-14-9/h1-3H
• Isomeric SMILES: C1=C(C2=NSN=C2C(=C1)Br)C=C(C#N)C#N
• Molecular Weight: 291.13
• Reaxy-Rn: 21934927
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=21934927&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzothiadiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzothiadiazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzothiadiazoles
• Alternative Parents: Benzenoids Aryl bromides Thiadiazoles Heteroaromatic compounds Nitriles Azacyclic compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2,1,3-benzothiadiazole - Aryl bromide - Aryl halide - Benzenoid - Azole - Heteroaromatic compound - Thiadiazole - Azacycle - Carbonitrile - Nitrile - Cyanide - Organic nitrogen compound - Hydrocarbon derivative - Organohalogen compound - Organobromide - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzothiadiazoles. These are heterocyclic aromatic compounds containing a benzene ring fused to a thiadiazole ring. Thiadiazole is a five-membered aromatic heterocycle made up of one sulfur atom and two nitrogen atoms.
• 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

• Sensitivity: Heat sensitive
• Melt Point(°C): 189 °C
• Molecular Weight: 291.130 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 289.926 Da
• Monoisotopic Mass: 289.926 Da
• Topological Polar Surface Area: 102.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 386.000
• 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