Phenyl isothiocyanate（PITC） - for protein sequencing, ≥99% , CAS No.103-72-0

CAS: 103-72-0 Cat. No.: P110635 Molecular Weight: 135.19 Beilstein Registry Number: 471392 EC Number: 203-138-1

GRADE & PURITY for Protein sequencing, ≥99%

Synonyms

Phenyl isothiocyanate, Sigma Grade, 8.36 M, suitable for solid phase protein sequencing analysis, >=99% (GC), liquid | Phenyl thioisocyanate | AI3-09310 | BCP22726 | STL281854 | A800790 | Phenyl sothocyanate | Phenylsenfoel [German] | Phenyl isothiocyanat

Storage

Store at 2-8°C

Shipped In

Wet ice,FedEx DG Service

Specifications

Synonyms

Phenyl isothiocyanate, Sigma Grade, 8.36 M, suitable for solid phase protein sequencing analysis, >=99% (GC), liquid | Phenyl thioisocyanate | AI3-09310 | BCP22726 | STL281854 | A800790 | Phenyl sothocyanate | Phenylsenfoel [German] | Phenyl isothiocyanat

Specifications & Purity

for protein sequencing, ≥99%

Storage

Store at 2-8°C

Shipped In

Wet ice, FedEx DG Service

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

Grade

for Protein sequencing

Purity

≥99%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)N=C=S
• IUPAC Name: isothiocyanatobenzene
• InChIKey: QKFJKGMPGYROCL-UHFFFAOYSA-N
• INCHI: 1S/C7H5NS/c9-6-8-7-4-2-1-3-5-7/h1-5H
• 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=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives

• 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

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)

AKR1B1 Tclin Aldose reductase (1404 Activities)

Discover Target: AKR1B1

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

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

CTSB Tchem Cathepsin B (3822 Activities)

Discover Target: CTSB

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

TP53 Tchem Cellular tumor antigen p53 (48468 Activities)

Discover Target: TP53

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

HepG2 (196354 Activities)

Explore this target

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)

Discover Target: Ptpn1

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

Sclerotinia sclerotiorum (877 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Insoluble in water, soluble in alcohol and ether.
• Sensitivity: Moisture Sensitive；heat 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

References

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