2-Cyanothiophene - ≥98%(GC) , CAS No.1003-31-2

CAS: 1003-31-2 Cat. No.: C153351 Molecular Weight: 109.15 EC Number: 213-706-0

GRADE & PURITY ≥98%(GC)

Synonyms

F1967-1444 | 2-Thenylcyanide | EINECS 213-706-0 | 2-Thiophene carbonitrile | Z56946090 | AM20070640 | 2-Thiophenecarbonitrile | 2-Thiophenonitrile | DTXSID10143114 | W-108967 | thiopene-2-carbonitrile | Thiophenecarbonitrile | HMS1788B13 | 2-thiophencarbo

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

F1967-1444 | 2-Thenylcyanide | EINECS 213-706-0 | 2-Thiophene carbonitrile | Z56946090 | AM20070640 | 2-Thiophenecarbonitrile | 2-Thiophenonitrile | DTXSID10143114 | W-108967 | thiopene-2-carbonitrile | Thiophenecarbonitrile | HMS1788B13 | 2-thiophencarbo

Specifications & Purity

≥98%(GC)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 488183725
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488183725
• Canonical Smiles: C1=CSC(=C1)C#N
• IUPAC Name: thiophene-2-carbonitrile
• InChIKey: CUPOOAWTRIURFT-UHFFFAOYSA-N
• INCHI: 1S/C5H3NS/c6-4-5-2-1-3-7-5/h1-3H
• Isomeric SMILES: C1=CSC(=C1)C#N
• WGK Germany: 3
• Molecular Weight: 109.15
• Reaxy-Rn: 107035
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=107035&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Heteroaromatic compounds

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Heteroaromatic compounds
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Heteroaromatic compounds
• Alternative Parents: Thiophenes Nitriles Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Heteroaromatic compound - Thiophene - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as heteroaromatic compounds. These are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Slightly miscible with water.
• Sensitivity: Moisture sensitive.
• Refractive Index: 1.563
• Flash Point(°F): 127.4 °F
• Flash Point(°C): 53 °C
• Boil Point(°C): 192 °C
• Molecular Weight: 109.150 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 108.999 Da
• Monoisotopic Mass: 108.999 Da
• Topological Polar Surface Area: 52.000 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 102.000
• 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

References

1. Shiwei Ren, Zhuoer Wang, Wenqing Zhang, Yubing Ding, Zhengran Yi.  (2023)  Donor-Acceptor-Based Organic Polymer Semiconductor Materials to Achieve High Hole Mobility in Organic Field-Effect Transistors.  Polymers,  15  (18): (3713).  [PMID:37765568] [10.3390/polym15183713]

2. Hanning Zhang, Shuangyu Tian, Mu Li, Jinhai Xie, HongLian Dai, Liuyong Hu, Lesan Yan.  (2022)  Novel Donor–Acceptor Conjugated Polymer-Based Nanomicelles for Photothermal Therapy in the NIR Window.  BIOMACROMOLECULES,      [PMID:35862795] [10.1021/acs.biomac.2c00330]

3. Lei Yu, Shixiong Zhang, Liang Liu, Di Li, Yongli Cai, Chenxin Wu, Lei Hua, Haiyang Li, Dehui Deng, Ping Chen, Zhenfeng Xi, Jianping Guo, Junnian Wei.  (2026)  Direct cyanation of aromatic rings using dinitrogen and methane promoted by nonthermal plasma.  Science Advances,  12  (8):   [PMID:41719384] [10.1126/sciadv.ady3414]