2,4-Difluorophenyl isothiocyanate - ≥98% , CAS No.141106-52-7

CAS: 141106-52-7 Cat. No.: D122880 Molecular Weight: 171.17 Beilstein Registry Number: 6919744 EC Number: 624-035-1

GRADE & PURITY ≥98%

Synonyms

2,4-Difluoro-1-isothiocyanatobenzene | 2,4-difluoro-1-isothiocyanato-benzene | 2,4-Difluorophenyl isothiocyanate | 2,4-difluoro-phenyl isothiocyanate | EN300-01243 | MFCD00041044 | SY048957 | AKOS001358595 | CK1145 | D3454 | A21652 | DTXSID00333840 | STK8

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

2, 4-Difluoro-1-isothiocyanatobenzene | 2, 4-difluoro-1-isothiocyanato-benzene | 2, 4-Difluorophenyl isothiocyanate | 2, 4-difluoro-phenyl isothiocyanate | EN300-01243 | MFCD00041044 | SY048957 | AKOS001358595 | CK1145 | D3454 | A21652 | DTXSID00333840 | STK8

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504759011
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504759011
• Canonical Smiles: C1=CC(=C(C=C1F)F)N=C=S
• IUPAC Name: 2,4-difluoro-1-isothiocyanatobenzene
• InChIKey: ABGGPKIFVAIRGU-UHFFFAOYSA-N
• INCHI: 1S/C7H3F2NS/c8-5-1-2-7(10-4-11)6(9)3-5/h1-3H
• Isomeric SMILES: C1=CC(=C(C=C1F)F)N=C=S
• WGK Germany: 3
• Molecular Weight: 171.17
• Beilstein: 6919744
• Reaxy-Rn: 6919744
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6919744&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 Isothiocyanates Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Fluorobenzene - Aryl halide - Aryl fluoride - Isothiocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Organofluoride - Organohalogen 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
• Refractive Index: 1.595
• Flash Point(°F): 199.4 °F
• Flash Point(°C): 92°C(197°F)
• Boil Point(°C): 86°C/8mmHg
• Molecular Weight: 171.170 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 170.995 Da
• Monoisotopic Mass: 170.995 Da
• Topological Polar Surface Area: 44.500 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 179.000
• 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