4-Fluorophenethyl isocyanate - ≥95% , CAS No.65535-53-7

CAS: 65535-53-7 Cat. No.: B301354 Fórmula: C₉H₈FNO Peso molecular: 165.16 Número CE: 626-506-7

GRADE & PURITY ≥95%

Synonyms

DTXSID50409786 | AKOS010078908 | SCHEMBL895269 | 1-fluoro-4-(2-isocyanatoethyl)benzene | FDCHHLBMDMJXGM-UHFFFAOYSA-N | MFCD04039913 | EN300-77108 | GEO-03221 | SY185601 | 4-Fluorophenethyl isocyanate, 97% | 4-Fluorophenethyl isocyanate

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Sinónimos

DTXSID50409786 | AKOS010078908 | SCHEMBL895269 | 1-fluoro-4-(2-isocyanatoethyl)benzene | FDCHHLBMDMJXGM-UHFFFAOYSA-N | MFCD04039913 | EN300-77108 | GEO-03221 | SY185601 | 4-Fluorophenethyl isocyanate, 97% | 4-Fluorophenethyl isocyanate

Especificações e pureza

≥95%

Condições de armazenamento de armazenamento

Store at 2-8°C,Argon charged

Enviado em

Wet ice

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Pureza

≥95%

Nomes e identificadores

Pubchem Sid

508809410

Sorrisos canónicos

C1=CC(=CC=C1CCN=C=O)F

IUPAC Name

1-fluoro-4-(2-isocyanatoethyl)benzene

InChIKey

FDCHHLBMDMJXGM-UHFFFAOYSA-N

INCHI

1S/C9H8FNO/c10-9-3-1-8(2-4-9)5-6-11-7-12/h1-4H,5-6H2

SMILES isoméricas

C1=CC(=CC=C1CCN=C=O)F

WGK Alemanha

3

Peso molecular

165.16

Reaxy-Rn

2718917

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2718917&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: Aryl fluorides Isocyanates Propargyl-type 1,3-dipolar organic compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Fluorobenzene - Aryl fluoride - Aryl halide - Isocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen 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

• Sensibilidade: Moisture sensitive
• Ponto de inflamação (°F): 199.4 °F
• Ponto de inflamação (°C): 93 °C
• Ponto de ebulição (°C): 232-233°C
• Peso molecular: 165.160 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 165.059 Da
• Monoisotopic Mass: 165.059 Da
• Topological Polar Surface Area: 29.400 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 169.000
• 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