(2,3-Difluorophenyl)thiourea - ≥97% , CAS No.572889-25-9

CAS: 572889-25-9 Cat. No.: D171045 Formule: F₂C₆H₃NHCSNH₂ Poids moléculaire: 188.2 Numéro CE: 622-725-7

GRADE & PURITY ≥97%

Synonyms

EN300-117717 | (2,3-Difluorophenyl)thiourea, 97% | DTXSID10382561 | MFCD07368705 | SCHEMBL5464387 | (2,3-Difluorophenyl)thiourea | J-522802 | AKOS009158025 | 1-(2,3-Difluorophenyl)-2-thiourea | 2,3-difluorophenylthiourea | PS-9797 | 1-(2,3-Difluorophenyl)

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonymes

EN300-117717 | (2,3-Difluorophenyl)thiourea, 97% | DTXSID10382561 | MFCD07368705 | SCHEMBL5464387 | (2,3-Difluorophenyl)thiourea | J-522802 | AKOS009158025 | 1-(2,3-Difluorophenyl)-2-thiourea | 2,3-difluorophenylthiourea | PS-9797 | 1-(2,3-Difluorophenyl)

Spécifications et pureté

≥97%

Conditions de stockage de stockage

Store at 2-8°C

Expédié en

Wet ice

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥97%

Noms et identifiants

Pubchem Sid

504762124

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504762124

Sourires canoniques

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

IUPAC Name

(2,3-difluorophenyl)thiourea

InChIKey

UUQZTECZSCPOLX-UHFFFAOYSA-N

INCHI

1S/C7H6F2N2S/c8-4-2-1-3-5(6(4)9)11-7(10)12/h1-3H,(H3,10,11,12)

Isomères SMILES

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

WGK Allemagne

3

Poids moléculaire

188.2

Reaxy-Rn

32520692

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=32520692&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: N-phenylthioureas
• Intermediate Tree Nodes: Not available
• Direct Parent: N-phenylthioureas
• Alternative Parents: Fluorobenzenes Aryl fluorides Thioureas Organopnictogen compounds Organonitrogen compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: N-phenylthiourea - Halobenzene - Fluorobenzene - Aryl halide - Aryl fluoride - Thiourea - 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 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: 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

Propriétés chimiques et physiques

• Point de fusion (°C): 139-143 °C (lit.)
• Poids moléculaire: 188.200 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 188.022 Da
• Monoisotopic Mass: 188.022 Da
• Topological Polar Surface Area: 70.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 177.000
• 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