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Phenyl isothiocyanate - 98%, high purity , CAS No.103-72-0

30 Citations COA COA
    Grade & Purity:
  • ≥98%
In stock
Item Number
P110634
Grouped product items
SKU Size
Availability
 Price Qty
P110634-25ml
25ml
3
$29.90
P110634-100ml
100ml
3
$99.90
P110634-500ml
500ml
1
$349.90
Wish List
Bulk Order  SDS  DATASHEET  Specification Sheet
View related series
Non heterocyclic block (8163) Sulfur containing compounds (986)

Basic Description

Synonyms Isothiocyanic Acid Phenyl Ester
Specifications & Purity ≥98%
Storage Temp Store at 2-8°C,Argon charged
Shipped In
Wet ice
This product requires cold chain shipping. Ground and other economy services are not available.
Product Description

Phenyl isothiocyanate is an aromatic isothiocyanate. It participates in dehydration reactions of alcohols. It is widely used for synthesis of various biologically important heterocyclic compounds.
Which inhibits NNK-induced tumorigenesis.

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
Superclass Benzenoids
Class Benzene and substituted derivatives
Subclass Not available
Intermediate Tree Nodes Not available
Direct Parent Benzene and substituted derivatives
Alternative Parents Isothiocyanates  Propargyl-type 1,3-dipolar organic compounds  Organopnictogen compounds  Organonitrogen compounds  Hydrocarbon derivatives  
Molecular Framework Aromatic 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
Description This 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 isothiocyanate

Associated Targets(Human)

AKR1B1 Tclin Aldose reductase (1404 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
MIF Tchem Macrophage migration inhibitory factor (979 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
CTSB Tchem Cathepsin B (3822 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
TP53 Tchem Cellular tumor antigen p53 (48468 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
HepG2 (196354 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID

Associated Targets(non-human)

Ptpn1 Protein-tyrosine phosphatase 1B (270 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
Sclerotinia sclerotiorum (877 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID

Mechanisms of Action

Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References

Names and Identifiers

IUPAC Name isothiocyanatobenzene
INCHI InChI=1S/C7H5NS/c9-6-8-7-4-2-1-3-5-7/h1-5H
InChIKey QKFJKGMPGYROCL-UHFFFAOYSA-N
Smiles C1=CC=C(C=C1)N=C=S
Isomeric SMILES C1=CC=C(C=C1)N=C=S
WGK Germany 3
RTECS NX9275000
UN Number 2927
Packing Group II
Molecular Weight 135.19
Beilstein 471392
Reaxy-Rn 471392
Reaxys-RN_link_address https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=471392&ln=

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:

Find and download the COA for your product by matching the lot number on the packaging.

26 results found

Lot Number Certificate Type Date Item
E2125204 Certificate of Analysis Mar 04, 2025 P110634
D2515434 Certificate of Analysis Feb 20, 2025 P110634
D2515465 Certificate of Analysis Feb 20, 2025 P110634
D2515464 Certificate of Analysis Feb 20, 2025 P110634
L2403275 Certificate of Analysis Nov 13, 2024 P110634
L2403334 Certificate of Analysis Nov 13, 2024 P110634
J2409617 Certificate of Analysis Sep 21, 2024 P110634
J2409618 Certificate of Analysis Sep 21, 2024 P110634
J2409627 Certificate of Analysis Sep 21, 2024 P110634
E2408352 Certificate of Analysis Apr 10, 2024 P110634
E2408358 Certificate of Analysis Apr 10, 2024 P110634
E2408359 Certificate of Analysis Apr 10, 2024 P110634
E2408363 Certificate of Analysis Apr 10, 2024 P110634
K2303408 Certificate of Analysis Oct 26, 2023 P110634
K2303406 Certificate of Analysis Oct 26, 2023 P110634
K2303407 Certificate of Analysis Oct 26, 2023 P110634
G2310762 Certificate of Analysis Jun 14, 2023 P110634
G2310764 Certificate of Analysis Jun 14, 2023 P110634
G2310763 Certificate of Analysis Jun 14, 2023 P110634
C23021074 Certificate of Analysis Jan 02, 2023 P110634
C2302970 Certificate of Analysis Jan 02, 2023 P110634
C2302971 Certificate of Analysis Jan 02, 2023 P110634
B2218543 Certificate of Analysis Dec 08, 2021 P110634
B2218540 Certificate of Analysis Dec 08, 2021 P110634
B2218545 Certificate of Analysis Dec 08, 2021 P110634
K2217202 Certificate of Analysis Dec 08, 2021 P110634

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Chemical and Physical Properties

Solubility Soluble in alcohol, and ether. Insoluble in water.
Sensitivity Heat & Moisture sensitive
Refractive Index 1.64918
Flash Point(°F) 190.4 °F
Flash Point(°C) 87℃
Boil Point(°C) 221°C
Melt Point(°C) -21°C
Molecular Weight 135.190 g/mol
XLogP3 3.300
Hydrogen Bond Donor Count 0
Hydrogen Bond Acceptor Count 2
Rotatable Bond Count 1
Exact Mass 135.014 Da
Monoisotopic Mass 135.014 Da
Topological Polar Surface Area 44.500 Ų
Heavy Atom Count 9
Formal Charge 0
Complexity 121.000
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

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Solution Calculators

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