3-Fluoro-2-methylphenyl isocyanate - ≥97% , CAS No.60221-81-0

CAS: 60221-81-0 Cat. No.: W136418 Molecular Weight: 151.14 EC Number: 622-326-8 PubChem CID: 12414170

GRADE & PURITY ≥97%

Synonyms

1-Fluoro-3-isocyanato-2-methylbenzene | 1-Fluoro-3-isocyanato-2-methyl-benzene | MS-20716 | 3-fluoro-2-methylphenylisocyanate | 3-fluoro-2-methyl-phenylisocyanate | BBL100051 | AM62610 | DTXSID10497164 | STL511025 | W-200453 | GEO-01412 | OXJRWBPYWYAGNW-U

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

1-Fluoro-3-isocyanato-2-methylbenzene | 1-Fluoro-3-isocyanato-2-methyl-benzene | MS-20716 | 3-fluoro-2-methylphenylisocyanate | 3-fluoro-2-methyl-phenylisocyanate | BBL100051 | AM62610 | DTXSID10497164 | STL511025 | W-200453 | GEO-01412 | OXJRWBPYWYAGNW-U

Specifications & Purity

≥97%

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

≥97%

Names and Identifiers

• Pubchem Sid: 504767100
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504767100
• Canonical Smiles: CC1=C(C=CC=C1F)N=C=O
• IUPAC Name: 1-fluoro-3-isocyanato-2-methylbenzene
• InChIKey: OXJRWBPYWYAGNW-UHFFFAOYSA-N
• INCHI: 1S/C8H6FNO/c1-6-7(9)3-2-4-8(6)10-5-11/h2-4H,1H3
• Isomeric SMILES: CC1=C(C=CC=C1F)N=C=O
• WGK Germany: 3
• PubChem CID: 12414170
• Molecular Weight: 151.14

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: Toluenes Aryl fluorides Isocyanates Propargyl-type 1,3-dipolar organic compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Fluorobenzene - Toluene - Aryl fluoride - Aryl halide - Isocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Organic nitrogen 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 sensitive
• Flash Point(°F): 159.8 °F
• Flash Point(°C): 71 °C
• Molecular Weight: 151.140 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 151.043 Da
• Monoisotopic Mass: 151.043 Da
• Topological Polar Surface Area: 29.400 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 177.000
• 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