4-Bromophenyl Isothiocyanate - ≥97%(GC) , CAS No.1985-12-2

CAS: 1985-12-2 Cat. No.: B140608 Fórmula: C₇H₄BrNS Peso molecular: 214.08 Beilstein Registry Number: 878549 Número EC: 628-470-8

CALIDAD & PUREZA ≥97%(GC)

Synonyms

WLN: SCNR DE | EN300-24199 | FS-3858 | NCIOpen2_003623 | J-802132 | DTXSID30173594 | 1-isothiocyanato-4-bromobenzene | Trichofytocid | I0526 | F1915-0004 | ISOTHIOCYANIC ACID, p-BROMOPHENYL ESTER | AKOS000212188 | 4-Bromophenyl isothiocyanate, 97% | p-Bro

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Descripción general

4-Bromophenyl isothiocyanate was used in the synthesis of 1-(4-bromophenyl)-3-ethyl-(1,2-dideoxy-D-glycero-α-D-galacto-heptofurano)[2,1-d]imidazolidine-2-thione.

Especificaciones

Sinónimos

WLN: SCNR DE | EN300-24199 | FS-3858 | NCIOpen2_003623 | J-802132 | DTXSID30173594 | 1-isothiocyanato-4-bromobenzene | Trichofytocid | I0526 | F1915-0004 | ISOTHIOCYANIC ACID, p-BROMOPHENYL ESTER | AKOS000212188 | 4-Bromophenyl isothiocyanate, 97% | p-Bro

Especificaciones y pureza

≥97%(GC)

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C,Argon charged

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥97%(GC)

Nombres e identificadores

Pubchem Sid

508813497

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/508813497

Sonrisas canónicas

C1=CC(=CC=C1N=C=S)Br

IUPAC Name

1-bromo-4-isothiocyanatobenzene

InChIKey

XQACWEBGSZBLRG-UHFFFAOYSA-N

INCHI

1S/C7H4BrNS/c8-6-1-3-7(4-2-6)9-5-10/h1-4H

Isómeros SMILES

C1=CC(=CC=C1N=C=S)Br

WGK Alemania

3

RTECS

NX8400000

Peso molecular

214.08

Beilstein

878549

Reaxy-Rn

878549

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=878549&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Bromobenzenes
• Alternative Parents: Aryl bromides Isothiocyanates Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organonitrogen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Bromobenzene - Aryl halide - Aryl bromide - Isothiocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Organobromide - Organohalogen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as bromobenzenes. These are organic compounds containing a bromine atom 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

Propiedades químicas y físicas

• Sensibilidad: Moisture Sensitive
• Punto de inflamación (°F): >230°F
• Punto de inflamación (°C): >110℃
• Punto de ebullición (°C): 144-145℃/5mmHg
• Punto de fusión (°C): 58-62℃
• Peso molecular: 214.080 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 212.925 Da
• Monoisotopic Mass: 212.925 Da
• Topological Polar Surface Area: 44.500 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