(4-Bromophenyl)thiourea - ≥97% , CAS No.2646-30-2

CAS: 2646-30-2 Cat. No.: B152322 Fórmula: C₇H₇BrN₂S Peso molecular: 231.11 Número EC: 671-712-2

GRADE & PURITY ≥97%

Synonyms

M3NQV0N54T | NSC 72167 | 1-(4-bromophenyl)thiourea | A818459 | p-bromophenylthiopseudourea | B4484 | 4-12-00-01516 (Beilstein Handbook Reference) | EN300-87358 | SY049989 | AKOS000113513 | Urea, 1-(p-bromophenyl)-2-thio- | NSC3404 | NSC-3404 | F3143-0091

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

M3NQV0N54T | NSC 72167 | 1-(4-bromophenyl)thiourea | A818459 | p-bromophenylthiopseudourea | B4484 | 4-12-00-01516 (Beilstein Handbook Reference) | EN300-87358 | SY049989 | AKOS000113513 | Urea, 1-(p-bromophenyl)-2-thio- | NSC3404 | NSC-3404 | F3143-0091

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

Pubchem Sid

528753033

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/528753033

Sonrisas canónicas

C1=CC(=CC=C1NC(=S)N)Br

IUPAC Name

(4-bromophenyl)thiourea

InChIKey

MRVQULNOKCOGHC-UHFFFAOYSA-N

INCHI

1S/C7H7BrN2S/c8-5-1-3-6(4-2-5)10-7(9)11/h1-4H,(H3,9,10,11)

Isómeros SMILES

C1=CC(=CC=C1NC(=S)N)Br

RTECS

YS3500000

Peso molecular

231.11

Reaxy-Rn

2361884

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2361884&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass N-phenylthioureas

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: N-phenylthioureas
• Intermediate Tree Nodes: Not available
• Direct Parent: N-phenylthioureas
• Alternative Parents: Bromobenzenes Aryl bromides Thioureas Organopnictogen compounds Organonitrogen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: N-phenylthiourea - Halobenzene - Bromobenzene - Aryl halide - Aryl bromide - Thiourea - 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 n-phenylthioureas. These are compounds containing a N-phenylthiourea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a thiourea group.
• External Descriptors: thioureas

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

• Punto de fusión (°C): 178-184°C
• Peso molecular: 231.120 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 229.951 Da
• Monoisotopic Mass: 229.951 Da
• Topological Polar Surface Area: 70.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 143.000
• 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