Phenethyl Isocyanate - ≥98%(GC) , CAS No.1943-82-4

CAS: 1943-82-4 Cat. No.: P160767 Formula: C₉H₉NO Molecular Weight: 147.18 Beilstein Registry Number: 12(4)2476 EC Number: 413-080-0 PubChem CID: 160602

GRADE & PURITY ≥98%(GC)

Synonyms

2-Phenylethyl Isocyanate | D92144 | F2160-0015 | Isocyanic Acid 2-Phenylethyl Ester | MFCD00037044 | NSC41910 | STK504606 | ss--Phenylethyl isocyanate | .beta.-Phenylethyl isocyanate | AMY37072 | ISOCYANIC ACID, PHENETHYL ESTER | EC 413-080-0 | NCGC002603

Storage

Room temperature,Argon charged

Shipped In

FedEx DG Service

Specifications

Synonyms

2-Phenylethyl Isocyanate | D92144 | F2160-0015 | Isocyanic Acid 2-Phenylethyl Ester | MFCD00037044 | NSC41910 | STK504606 | ss--Phenylethyl isocyanate | .beta.-Phenylethyl isocyanate | AMY37072 | ISOCYANIC ACID, PHENETHYL ESTER | EC 413-080-0 | NCGC002603

Specifications & Purity

≥98%(GC)

Storage

Room temperature,Argon charged

Shipped In

FedEx DG Service

Purity

≥98%(GC)

Names and Identifiers

Pubchem Sid

504757488

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504757488

Canonical Smiles

C1=CC=C(C=C1)CCN=C=O

IUPAC Name

2-isocyanatoethylbenzene

InChIKey

HACRKYQRZABURO-UHFFFAOYSA-N

INCHI

1S/C9H9NO/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2

Isomeric SMILES

C1=CC=C(C=C1)CCN=C=O

WGK Germany

2

PubChem CID

160602

UN Number

2206

Packing Group

III

Molecular Weight

147.18

Beilstein

12(4)2476

Reaxy-Rn

1448240

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: Isocyanates Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - Isocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen 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: isocyanates

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 (979 Activities)

Discover Target: MIF

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

Associated Targets(non-human)

Abcb1b P-glycoprotein 1 (174 Activities)

Discover Target: Abcb1b

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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Moisture Sensitive
• Refractive Index: 1.52
• Flash Point(°F): 212 °F
• Flash Point(°C): 100 °C
• Boil Point(°C): 210°C
• Molecular Weight: 147.170 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 147.068 Da
• Monoisotopic Mass: 147.068 Da
• Topological Polar Surface Area: 29.400 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 144.000
• 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

Frequently Asked Questions

What is the purity of this product, and how is it determined?

This product is supplied at ≥98% purity, determined by gas chromatography (GC). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product is classified as dangerous goods and ships via FedEx DG Service. Ground and other economy services are not available, and delivery to some destinations or address types may be restricted.

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

The CAS Number is 1943-82-4, the molecular formula is C9H9NO, and the molecular weight is 147.18 g/mol. InChIKey HACRKYQRZABURO-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.