Benzyl Thiocyanate - ≥99%(GC) , CAS No.3012-37-1

CAS: 3012-37-1 Cat. No.: B152183 Molecular Weight: 149.21 EC Number: 221-144-2

GRADE & PURITY ≥99%(GC)

Synonyms

.alpha.-Thiocyanatotoluene | MFCD00001832 | BDBM50073737 | InChI=1/C8H7NS/c9-7-10-6-8-4-2-1-3-5-8/h1-5H,6H | EN300-127576 | Tropeolin | YX8TAO9O90 | EINECS 221-144-2 | LS-13408 | AI3-08887 | CAS-3012-37-1 | DTXCID90156 | E78897 | NCGC00257569-01 | NSC 130

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice,FedEx DG Service

Overview

Benzyl thiocyanate undergoes regioselective bond dissociation during its electrochemical reduction in acetonitrile at an inert electrode. It is added to stimulate the chlortetracycline biosynthesis during industrial fermentations. It undergoes biotransformation into dibenzyl disulphide by Streptomyces aureofaciens.
Benzyl thiocyanate was used to study the effects of various dietary compounds on the α-hydroxylation of N-nitrosopyrrolidine in male F344 rats in vitro

Specifications

Synonyms

.alpha.-Thiocyanatotoluene | MFCD00001832 | BDBM50073737 | InChI=1/C8H7NS/c9-7-10-6-8-4-2-1-3-5-8/h1-5H, 6H | EN300-127576 | Tropeolin | YX8TAO9O90 | EINECS 221-144-2 | LS-13408 | AI3-08887 | CAS-3012-37-1 | DTXCID90156 | E78897 | NCGC00257569-01 | NSC 130

Specifications & Purity

≥99%(GC)

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice, FedEx DG Service

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

Purity

≥99%(GC)

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)CSC#N
• IUPAC Name: benzyl thiocyanate
• InChIKey: ABNDFSOIUFLJAH-UHFFFAOYSA-N
• INCHI: 1S/C8H7NS/c9-7-10-6-8-4-2-1-3-5-8/h1-5H,6H2
• Isomeric SMILES: C1=CC=C(C=C1)CSC#N
• WGK Germany: 3
• RTECS: XK8155000
• UN Number: 1759
• Packing Group: II
• Molecular Weight: 149.21
• Reaxy-Rn: 1859726
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1859726&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzyl thiocyanates

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzyl thiocyanates
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyl thiocyanates
• Alternative Parents: Thiocyanates Sulfenyl compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzyl thiocyanate - Sulfenyl compound - Thiocyanate - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzyl thiocyanates. These are aromatic compounds containing an thiocyanate group that is S-substituted to a benzyl group.
• External Descriptors: a small molecule

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(Human)

MIF Tchem Macrophage migration inhibitory factor (979 Activities)

Discover Target: MIF

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: solubility diethyl ether: soluble 0.5 g/10 mL, clear to very faintly turbid, colorless to almost colorless
• Sensitivity: Moisture sensitive
• Flash Point(°F): 230 °F
• Flash Point(°C): 110°C
• Boil Point(°C): 256°C
• Melt Point(°C): 40-43℃
• Molecular Weight: 149.210 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 149.03 Da
• Monoisotopic Mass: 149.03 Da
• Topological Polar Surface Area: 49.100 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 129.000
• 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. Xiaopei Li, Xianxu Chu, Kefan Ying, Xi Chen, Peng Sun, Haiyun Xu, Lu Li, Jie Zhang, Wenjuan Li.  (2025)  Synthesis of Novel Organic Ni (II) N-isonicotinoylhydrazine-Carbothioamide Complexes and their Application in the Oxygen Evolution Reactions.  Inorganic Chemistry Frontiers,      [PMID:] [10.1039/D5QI00033E]