Acetyl isothiocyanate - ≥97% , CAS No.13250-46-9

CAS: 13250-46-9 Cat. No.: A341224 Molecular Weight: 101.13 EC Number: 629-021-9

GRADE & PURITY ≥97%

Synonyms

EN300-04690 | DTXSID80157602 | ethanecarbonyl isothiocyanate | VITFJKNVGRZRKB-UHFFFAOYSA-N | J-006183 | ethanoyl isothiocyanate | Acetyl isothiocyanate | Aitc cpd | SCHEMBL572191 | AKOS009031352 | Acetyl isothiocyanate, >=97.0% (GC) | ACETylisoTHIOCYANATE

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

EN300-04690 | DTXSID80157602 | ethanecarbonyl isothiocyanate | VITFJKNVGRZRKB-UHFFFAOYSA-N | J-006183 | ethanoyl isothiocyanate | Acetyl isothiocyanate | Aitc cpd | SCHEMBL572191 | AKOS009031352 | Acetyl isothiocyanate, >=97.0% (GC) | ACETylisoTHIOCYANATE

Specifications & Purity

≥97%

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

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

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(=O)N=C=S
• IUPAC Name: acetyl isothiocyanate
• InChIKey: VITFJKNVGRZRKB-UHFFFAOYSA-N
• INCHI: 1S/C3H3NOS/c1-3(5)4-2-6/h1H3
• Isomeric SMILES: CC(=O)N=C=S
• UN Number: 2810
• Packing Group: II
• Molecular Weight: 101.13
• Reaxy-Rn: 635801
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=635801&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Class Isothiocyanates
      • Subclass Isothiocyanate acids

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Class: Isothiocyanates
• Subclass: Isothiocyanate acids
• Intermediate Tree Nodes: Not available
• Direct Parent: Isothiocyanate acids
• Alternative Parents: Propargyl-type 1,3-dipolar organic compounds Carboxylic acids and derivatives Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Isothiocyanate acid - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as isothiocyanate acids. These are acidic derivatives of isothiocyanates with the general formula RC(=O)N=C=S.
• 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: Moisture sensitive
• Refractive Index: n20/D 1.532
• Boil Point(°C): 132-133° C (lit.)
• Molecular Weight: 101.130 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 100.994 Da
• Monoisotopic Mass: 100.994 Da
• Topological Polar Surface Area: 61.500 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 103.000
• 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. Liu-Ying Wu, Meng-Nan Zhai, Xue-Qiang Bai, Cheng He, Yun-Ying Guo, Yu-Qi Zhang, Juan Wang, Yong-Tao Gao, Qi-Feng Tu, Mei Liu, Jun-Jie Chen, Zhi-Jun Zhang.  (2025)  Deficiency of KIF15 contributes to oxaliplatin-induced cold hypersensitivity by limiting annexin A2 and enhancing TRPA1 localization in DRG neuronal membrane.  NEUROPHARMACOLOGY,      [PMID:39914618] [10.1016/j.neuropharm.2025.110343]

2. Zhaoxiang Song, Huaduan Liang, Chu Xue, Shuxian Wang, Younan Ren, Zhuang Zhang, Tifei Xu, Bo Niu, Mengmeng Song, Mengru Liu, Xu Qin, Jie Li, Xianya Zhao, Fang Zhao, Jianhua Shen, Zhengyu Cao, Kai Wang.  (2025)  Property-Based Design of Xanthine Derivatives as Potent and Orally Available TRPC4/5 Inhibitors for Depression and Anxiety.  JOURNAL OF MEDICINAL CHEMISTRY,      [PMID:39918442] [10.1021/acs.jmedchem.4c02870]

3. Jinle Ma, Jianan Liu, Junya Zhu, Hongman Hou, Jingran Bi, Hongshun Hao, Gongliang Zhang.  (2025)  Synergistic antimicrobial effects of allyl isothiocyanate and cinnamaldehyde on Pseudomonas fluorescens and their application in chilled beef.  LWT-FOOD SCIENCE AND TECHNOLOGY,      [PMID:] [10.1016/j.lwt.2025.117447]