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

CAS: 3012-37-1 Cat. No.: B152183 Summenformel: C₈H₇NS Molekulargewicht: 149.21 EG-Nummer: 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

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Übersicht

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

Synonyme

.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

Spezifikationen & Reinheit

≥99%(GC)

Storage

Store at 2-8°C,Argon charged

Verschickt in

Wet ice,FedEx DG Service

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Reinheit

≥99%(GC)

Namen und Kennungen

Pubchem Sid

508815319

Kanonisches Lächeln

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

Isomere SMILES

C1=CC=C(C=C1)CSC#N

WGK Deutschland

3

RTECS

XK8155000

UN-Nummer

1759

Verpackungsgruppe

II

Molekulargewicht

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
    • Klasse Benzene and substituted derivatives
      • Subclass Benzyl thiocyanates

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: 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
• Beschreibung: 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

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MIF Tchem Macrophage migration inhibitory factor (979 Activities)

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: solubility diethyl ether: soluble 0.5 g/10 mL, clear to very faintly turbid, colorless to almost colorless
• Empfindlichkeit: Moisture sensitive
• Flammpunkt (°F): 230 °F
• Flammpunkt (°C): 110°C
• Siedepunkt (°C): 256°C
• Schmelzpunkt (°C): 40-43℃
• Molekulargewicht: 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