4-Fluorophenyl Isocyanate - ≥98%(GC) , CAS No.1195-45-5

CAS: 1195-45-5 Cat. No.: F156778 Molecular Weight: 137.11 Beilstein Registry Number: 471609 EC Number: 214-799-0

GRADE & PURITY ≥98%(GC)

Synonyms

1-Fluoro-4-isocyanatobenzene | 1-fluoro-4-isocyanato-benzene | BB 0259238 | NSC82348 | SCHEMBL93163 | I0339 | InChI=1/C7H4FNO/c8-6-1-3-7(4-2-6)9-5-10/h1-4H | p-fluor-phenylisocyanate | 4fluorophenyl isocyanate | 4-Fluorophenyl isocyanate | Isocyanic acid

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

1-Fluoro-4-isocyanatobenzene | 1-fluoro-4-isocyanato-benzene | BB 0259238 | NSC82348 | SCHEMBL93163 | I0339 | InChI=1/C7H4FNO/c8-6-1-3-7(4-2-6)9-5-10/h1-4H | p-fluor-phenylisocyanate | 4fluorophenyl isocyanate | 4-Fluorophenyl isocyanate | Isocyanic acid

Specifications & Purity

≥98%(GC)

Storage

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.

Purity

≥98%(GC)

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1N=C=O)F
• IUPAC Name: 1-fluoro-4-isocyanatobenzene
• InChIKey: DSVGFKBFFICWLZ-UHFFFAOYSA-N
• INCHI: 1S/C7H4FNO/c8-6-1-3-7(4-2-6)9-5-10/h1-4H
• Isomeric SMILES: C1=CC(=CC=C1N=C=O)F
• WGK Germany: 3
• Molecular Weight: 137.11
• Beilstein: 471609
• Reaxy-Rn: 471609
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=471609&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Fluorobenzenes
• Alternative Parents: Aryl fluorides Isocyanates Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Fluorobenzene - Aryl fluoride - Aryl halide - Isocyanate - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as fluorobenzenes. These are compounds containing one or more fluorine atoms attached to a benzene ring.
• 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

Chemical and Physical Properties

• Sensitivity: Moisture &Heat sensitive
• Refractive Index: 1.52
• Flash Point(°F): 127.4 °F
• Flash Point(°C): 53 °C
• Boil Point(°C): 68 °C/15 mmHg
• Molecular Weight: 137.110 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 137.028 Da
• Monoisotopic Mass: 137.028 Da
• Topological Polar Surface Area: 29.400 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 146.000
• 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. Tong-fang Jing, Da-xia Zhang, Yan Jin, Guo-dong Si, Bei-xing Li, Wei Mu, Feng Liu.  (2022)  Humic acid nature and compound structure together determine the capacity of soil to sorb Avermectin B1a and its derivatives.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2022.139914]

2. Yulong Jin, Yang Yang, Changzhi Su, Junrong Wang, Yongnian Wang, Boping Liu.  (2022)  Novel Imido-Cr/Silica Ethylene Polymerization Catalysts Modified from the Phillips Catalyst.  Macromolecular Reaction Engineering,  16  (6): (2200025).  [PMID:] [10.1002/mren.202200025]