Phenylhexyl isothiocyanate - ≥98% , CAS No.133920-06-6

CAS: 133920-06-6 Cat. No.: P275367 Molecular Weight: 219.35 PubChem CID: 114757
AVAILABLE TO ORDER
GRADE & PURITY ≥98%
Synonyms
ALPHA-METHYL-P-[1-OXO-2-ISOINDOLINYL]-BENZENEACETICACID | Q27452536 | PCB7WLT5ZX | UNII-PCB7WLT5ZX | PHENYLHEXYL ISOTHIOCYANATE, 6- | J-006454 | BDBM50073713 | 6-isothiocyanatohexylbenzene | Benzene, (6-isothiocyanatohexyl)- | CCRIS 6850 | Benzene,(6-isot
Storage
Store at 2-8°C
Shipped In
Wet ice
 ·  off list, applied to all prices below.
Size
Status
Price
Qty
100mg
P275367-100mg
8-12 wks(?) Production requires sourcing of materials. We appreciate your patience and understanding.
$191.90
250mg
P275367-250mg
8-12 wks(?) Production requires sourcing of materials. We appreciate your patience and understanding.
$395.90
500mg
P275367-500mg
8-12 wks(?) Production requires sourcing of materials. We appreciate your patience and understanding.
$587.90
Enter a quantity for the sizes you want to add.
🧪

Why this grade

≥98% 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.

📋

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

Store at +4°C. The product can be stored for up to 12 months.

Specifications

Synonyms
ALPHA-METHYL-P-[1-OXO-2-ISOINDOLINYL]-BENZENEACETICACID | Q27452536 | PCB7WLT5ZX | UNII-PCB7WLT5ZX | PHENYLHEXYL ISOTHIOCYANATE, 6- | J-006454 | BDBM50073713 | 6-isothiocyanatohexylbenzene | Benzene, (6-isothiocyanatohexyl)- | CCRIS 6850 | Benzene, (6-isot
Specifications & Purity
≥98%
Biochemical and Physiological Mechanisms
Cell proliferation inhibitor and apoptosis inducer. Inhibits Wnt/β-catenin signal pathway in vitro . Chemopreventive agent. Active in vitro and in vivo . Blood-brain barrier permeable.
Source
Synthetic
Storage
Store at 2-8°C
Shipped In
Wet ice
This product requires cold chain shipping. Ground and other economy services are not available.
Note
Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.
Purity
≥98%
Names and Identifiers
Canonical SmilesC1=CC=C(C=C1)CCCCCCN=C=S
IUPAC Name6-isothiocyanatohexylbenzene
InChIKeyVJNWEQGIPZMBMA-UHFFFAOYSA-N
INCHI1S/C13H17NS/c15-12-14-11-7-2-1-4-8-13-9-5-3-6-10-13/h3,5-6,9-10H,1-2,4,7-8,11H2
Isomeric SMILES C1=CC=C(C=C1)CCCCCCN=C=S
PubChem CID 114757
Molecular Weight 219.35

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 Isothiocyanates  Propargyl-type 1,3-dipolar organic compounds  Organopnictogen compounds  Organonitrogen compounds  Hydrocarbon derivatives  
Molecular FrameworkAromatic homomonocyclic compounds
Substituents Monocyclic benzene moiety - Isothiocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organosulfur 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)
MIF Tchem Macrophage migration inhibitory factor (979 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TP53 Tchem Cellular tumor antigen p53 (48468 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Caco-2 (12174 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HT-1080 (3966 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PC-3 (62116 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
T98G (1524 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
UACC-903 (393 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Associated Targets(non-human)
Abcc1 Multidrug resistance-associated protein 1 (42 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Abcb1b P-glycoprotein 1 (174 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mus musculus (284745 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 Weight219.350 g/mol
XLogP35.400
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count7
Exact Mass219.108 Da
Monoisotopic Mass219.108 Da
Topological Polar Surface Area44.500 Ų
Heavy Atom Count15
Formal Charge0
Complexity191.000
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
Documents & Articles
Solution Calculators
Reviews

Customer Reviews

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