1-Phenylethyl Isothiocyanate - ≥95% , CAS No.32393-32-1

CAS: 32393-32-1 Cat. No.: B300755 Formula: C₉H₉NS Molecular Weight: 163.24 EC Number: 667-449-8

GRADE & PURITY ≥95%

Synonyms

DL-.alpha.-Methylbenzyl isothiocyanate | Z57358351 | HY-131718 | L-alpha-Methylbenzyl isothiocyanate | Benzene,[(1R)-1-isothiocyanatoethyl]- | alpha-Methylbenzyl isothiocyanate | ( inverted exclamation markA)-1-Phenylethyl isothiocyanate | AKOS017269392 |

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

DL-.alpha.-Methylbenzyl isothiocyanate | Z57358351 | HY-131718 | L-alpha-Methylbenzyl isothiocyanate | Benzene,[(1R)-1-isothiocyanatoethyl]- | alpha-Methylbenzyl isothiocyanate | ( inverted exclamation markA)-1-Phenylethyl isothiocyanate | AKOS017269392 |

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

Canonical Smiles

CC(C1=CC=CC=C1)N=C=S

IUPAC Name

1-isothiocyanatoethylbenzene

InChIKey

QQCJPTVZIZVKEZ-UHFFFAOYSA-N

INCHI

1S/C9H9NS/c1-8(10-7-11)9-5-3-2-4-6-9/h2-6,8H,1H3

Isomeric SMILES

CC(C1=CC=CC=C1)N=C=S

Molecular Weight

163.24

Reaxy-Rn

2207685

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2207685&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: Not available

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)

MIF Tchem Macrophage migration inhibitory factor (1 Activities)

Discover Target: MIF

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 163.240 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 163.046 Da
• Monoisotopic Mass: 163.046 Da
• Topological Polar Surface Area: 44.500 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 155.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥95% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 32393-32-1, the molecular formula is C9H9NS, and the molecular weight is 163.24 g/mol. InChIKey QQCJPTVZIZVKEZ-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.