4-Bromo-2-fluorophenylisothiocyanate - ≥97% , CAS No.81171-71-3

CAS: 81171-71-3 Cat. No.: B300868 Fórmula: C₇H₃BrFNS Peso molecular: 232.07 Número CE: 671-352-6

GRADE & PURITY ≥97%

Synonyms

4-Bromo-2-fluorophenylisothiocyanate|81171-71-3|4-Bromo-2-fluorophenyl isothiocyanate|4-bromo-2-fluoro-1-isothiocyanatobenzene|MFCD02683533|4-BROMO-2-FLUOROPHENYLISOTHIOCYANATE 96|2-fluoro-4-bromophenyl isothiocyanate|SCHEMBL1095141|DTXSID60373686|PWOPDCS

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

4-Bromo-2-fluorophenylisothiocyanate | 81171-71-3 | 4-Bromo-2-fluorophenyl isothiocyanate | 4-bromo-2-fluoro-1-isothiocyanatobenzene | MFCD02683533 | 4-BROMO-2-FLUOROPHENYLISOTHIOCYANATE 96 | 2-fluoro-4-bromophenyl isothiocyanate | SCHEMBL1095141 | DTXSID60373686 | PWOPDCS

Especificações e pureza

≥97%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥97%

Nomes e identificadores

Sorrisos canónicos

C1=CC(=C(C=C1Br)F)N=C=S

IUPAC Name

4-bromo-2-fluoro-1-isothiocyanatobenzene

InChIKey

PWOPDCSAVIMSPX-UHFFFAOYSA-N

INCHI

1S/C7H3BrFNS/c8-5-1-2-7(10-4-11)6(9)3-5/h1-3H

SMILES isoméricas

C1=CC(=C(C=C1Br)F)N=C=S

Peso molecular

232.07

Reaxy-Rn

879529

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=879529&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Fluorobenzenes
• Alternative Parents: Bromobenzenes Aryl fluorides Aryl bromides Isothiocyanates Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Bromobenzene - Fluorobenzene - Aryl bromide - Aryl fluoride - Aryl halide - Isothiocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organobromide - Organohalogen compound - Organosulfur compound - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organofluoride - Organonitrogen compound - Aromatic homomonocyclic compound
• Descrição: 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

Propriedades químicas e físicas

• Peso molecular: 232.070 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 230.915 Da
• Monoisotopic Mass: 230.915 Da
• Topological Polar Surface Area: 44.500 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 181.000
• 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

Perguntas frequentes

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

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

The CAS Number is 81171-71-3, the molecular formula is C7H3BrFNS, and the molecular weight is 232.07 g/mol. InChIKey PWOPDCSAVIMSPX-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.