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

CAS: 1943-82-4 Cat. No.: P160767 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

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

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

References

1. Xiaochun Liu, Jianyu Wu, Jianxin Wu, Zhiyi Huang, Wei Shen, Xingshan Yin, Yingjuan Sun, Xiaofeng Lin, Wenjing Lin, Guobin Yi.  (2023)  Tough, self-healing, and recyclable cross-linked polyurethane elastomers via synergistic effect of dual dynamic covalent bonds.  JOURNAL OF APPLIED POLYMER SCIENCE,  141  (5): (e54876).  [PMID:] [10.1002/app.54876]

2. Cong Hailin, Xu Xiaodan, Yu Bing, Yang Zhaohui, Zhang Xiaoyan.  (2016)  A smart temperature and magnetic-responsive gating carbon nanotube membrane for ion and protein transportation.  Scientific Reports,  6  (1): (1-10).  [PMID:27535103] [10.1038/srep32130]

3. Zhen Yu, Yanlin Liu, Sheng Wang, Yajin Fang, Xiangyu Zhou, Zhaobin Tang, Jin Zhu, Junping Zhang.  (2024)  N-Sulfonyl Guanidine Urea to Design Ultrastrong, Stable, and Recyclable Associative Dynamic Polyurea Networks.  MACROMOLECULES,      [PMID:] [10.1021/acs.macromol.4c01575]

4. Yanlin Liu, Zhen Yu, Yajin Fang, Jinping Ni, Junping Zhang, Zhaobin Tang.  (2025)  Steric and Electronic Effects Manipulate Cyanoguanidine Urea Networks to Achieve Ultrastrength, Toughness, and Malleability: Structural Design, Synthesis, and Performances.  MACROMOLECULES,      [PMID:] [10.1021/acs.macromol.5c01829]