Benzyl selenocyanate , CAS No.4671-93-6

CAS: 4671-93-6 Cat. No.: B338478 Molecular Weight: 196.11
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Synonyms
1-(selenocyanatomethyl)benzene | NSC 522024 | CCRIS 3084 | Selenocyanic acid, phenylmethyl ester | DTXSID70196924 | 3-06-00-01651 (Beilstein Handbook Reference) | Benzyl selenocyanate | AKOS004909993 | (benzylselanyl)carbonitrile | benzylselenocyanate | 0
Storage
Store at 2-8°C
Shipped In
Wet ice
 ·  off list, applied to all prices below.
Size
Status
Price
Qty
50mg
B338478-50mg
8-12 wks(?) Production requires sourcing of materials. We appreciate your patience and understanding.
$213.90
100mg
B338478-100mg
8-12 wks(?) Production requires sourcing of materials. We appreciate your patience and understanding.
$379.90
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Why this grade

for sensitive chromatographic and analytical workflows requiring minimal baseline interference.

🌡

Storage & shipping

Store at 2-8°C Ships Wet ice Check lot-specific COA for exact specifications.

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Quality documents

SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.

📚

Literature proof

Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.

Overview

Benzyl selenocyanate is a versatile synthetic organoselenium chemopreventive agent. Benzyl selenocyanate has been found to be effective in several animal tumor model systems.

Specifications

Synonyms
1-(selenocyanatomethyl)benzene | NSC 522024 | CCRIS 3084 | Selenocyanic acid, phenylmethyl ester | DTXSID70196924 | 3-06-00-01651 (Beilstein Handbook Reference) | Benzyl selenocyanate | AKOS004909993 | (benzylselanyl)carbonitrile | benzylselenocyanate | 0
Storage
Store at 2-8°C
Shipped In
Wet ice
This product requires cold chain shipping. Ground and other economy services are not available.
Names and Identifiers
Canonical SmilesC1=CC=C(C=C1)C[Se]C#N
IUPAC Namebenzyl selenocyanate
InChIKeyWSKWDMOVMQKKQI-UHFFFAOYSA-N
INCHI1S/C8H7NSe/c9-7-10-6-8-4-2-1-3-5-8/h1-5H,6H2
Isomeric SMILES C1=CC=C(C=C1)C[Se]C#N
Molecular Weight 196.11
Reaxy-Rn 1932614
Reaxys-RN_link_address https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1932614&ln=

Documentation

📋 Safety Data Sheet (SDS)

Comprehensive hazard, handling, storage, and regulatory compliance document.

Download SDS →

✅ Certificate of Analysis (COA)

Lot-specific quality data. Enter your lot number to retrieve the exact COA.

Look up COA →

📊 Datasheet

Quick-reference summary of product specifications and applications.

View datasheet →

🔬 Specification Sheet

Full quality attributes and acceptance criteria for this grade.

View spec sheet →

Advanced Data

Taxonomic Classification

Taxonomy Tree

KingdomOrganic compounds
SuperclassBenzenoids
ClassBenzene and substituted derivatives
SubclassNot available
Intermediate Tree Nodes Not available
Direct ParentBenzene and substituted derivatives
Alternative Parents Selenoethers  Selenocyanates  Organopnictogen compounds  Organonitrogen compounds  Hydrocarbon derivatives  
Molecular FrameworkAromatic homomonocyclic compounds
Substituents Monocyclic benzene moiety - Selenoether - Selenocyanate - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organoselenium compound - Organonitrogen compound - Aromatic homomonocyclic compound
DescriptionThis compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
External Descriptors Not available
3D Structure
Interactive Chemical Structure Model





Associated Targets(Human)
CYP1A2 Tchem Cytochrome P450 1A2 (1 Activities)
Activity TypeActivity Value -log(M)Mechanism of ActionActivity ReferencePublications (PubMed IDs)
CYP1B1 Tchem Cytochrome P450 1B1 (1 Activities)
Activity TypeActivity Value -log(M)Mechanism of ActionActivity ReferencePublications (PubMed IDs)
CYP1A1 Tchem Cytochrome P450 1A1 (1 Activities)
Activity TypeActivity Value -log(M)Mechanism of ActionActivity ReferencePublications (PubMed IDs)
CYP1B1 Tchem Cytochrome P450 1B1 (1148 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP1A1 Tchem Cytochrome P450 1A1 (1169 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
THP-1 (11052 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Associated Targets(non-human)
Leishmania infantum (5912 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mechanisms of Action
Certificates(CoA,COO,BSE/TSE and Analysis Chart)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Chemical and Physical Properties
Molecular Weight196.120 g/mol
XLogP3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Exact Mass196.974 Da
Monoisotopic Mass196.974 Da
Topological Polar Surface Area23.800 Ų
Heavy Atom Count10
Formal Charge0
Complexity129.000
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
The total count of all stereochemical bonds0
Covalently-Bonded Unit Count1
Solution Calculators
Reviews

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