Benzo[b]thiophene-2-carbonitrile - ≥95% , CAS No.55219-11-9

CAS: 55219-11-9 Cat. No.: B193892 Molecular Weight: 159.21 EC Number: 623-490-3

GRADE & PURITY ≥95%

Synonyms

FT-0646320 | J-519709 | FS-2945 | 2-Cyanobenzothiophene | benzo[b]thiophene-2-carbonitrile | DTXSID3073555 | Benzo(b)thiophene-2-carbonitrile | Benzo[b]thiophene-2-carbonitrile, 97% | SCHEMBL120641 | MFCD09751294 | Benzothiophene-2-carbonitrile | 1-benzot

Storage

Room temperature

Shipped In

Normal

Overview

Application:

Useful starter in benzothiophene chemistry.

Specifications

Synonyms

FT-0646320 | J-519709 | FS-2945 | 2-Cyanobenzothiophene | benzo[b]thiophene-2-carbonitrile | DTXSID3073555 | Benzo(b)thiophene-2-carbonitrile | Benzo[b]thiophene-2-carbonitrile, 97% | SCHEMBL120641 | MFCD09751294 | Benzothiophene-2-carbonitrile | 1-benzot

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488187426
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488187426
• Canonical Smiles: C1=CC=C2C(=C1)C=C(S2)C#N
• IUPAC Name: 1-benzothiophene-2-carbonitrile
• InChIKey: RCYHXESNWFYTCU-UHFFFAOYSA-N
• INCHI: 1S/C9H5NS/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-5H
• Isomeric SMILES: C1=CC=C2C(=C1)C=C(S2)C#N
• WGK Germany: 3
• Molecular Weight: 159.21
• Reaxy-Rn: 4176862
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4176862&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzothiophenes
      • Subclass 1-benzothiophenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzothiophenes
• Subclass: 1-benzothiophenes
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-benzothiophenes
• Alternative Parents: 2,3,5-trisubstituted thiophenes Benzenoids Heteroaromatic compounds Nitriles Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-benzothiophene - 2,3,5-trisubstituted thiophene - Benzenoid - Heteroaromatic compound - Thiophene - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 1-benzothiophenes. These are aromatic heterocyclic compound containing the Benzo[b]thiophene ring system.
• 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

Associated Targets(non-human)

Iap Intestinal alkaline phosphatase (419 Activities)

Discover Target: Iap

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Flash Point(°F): >230 °F
• Flash Point(°C): >110 °C
• Boil Point(°C): 140 °C/0.5 mmHg
• Melt Point(°C): 24-28 °C
• Molecular Weight: 159.210 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 159.014 Da
• Monoisotopic Mass: 159.014 Da
• Topological Polar Surface Area: 52.000 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 193.000
• 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