(4-Chlorophenyl)thiourea - ≥97%(HPLC) , CAS No.3696-23-9

CAS: 3696-23-9 Cat. No.: C153740 Formule: C₇H₇ClN₂S Poids moléculaire: 186.66 Numéro CE: 223-022-4

GRADE & PURITY ≥97%(HPLC)

Synonyms

Thourea, (4-chlorophenyl)- (9CI) | Z56939186 | 4-Chlorophenyl thiourea | MFCD00022168 | A823483 | C2960 | CF-0053 | Urea, 1-(p-chlorophenyl)-2-thio- | 1-(4-Chlorophenyl)-2-thiourea | F3143-0092 | N-(p-Chlorophenyl)thiourea | NSC72217 | NSC-72217 | XVEFWRU

Storage

Room temperature

Shipped In

Normal

Specifications

Synonymes

Thourea, (4-chlorophenyl)- (9CI) | Z56939186 | 4-Chlorophenyl thiourea | MFCD00022168 | A823483 | C2960 | CF-0053 | Urea, 1-(p-chlorophenyl)-2-thio- | 1-(4-Chlorophenyl)-2-thiourea | F3143-0092 | N-(p-Chlorophenyl)thiourea | NSC72217 | NSC-72217 | XVEFWRU

Spécifications et pureté

≥97%(HPLC)

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥97%(HPLC)

Noms et identifiants

Pubchem Sid

504760027

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504760027

Sourires canoniques

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

IUPAC Name

(4-chlorophenyl)thiourea

InChIKey

XVEFWRUIYOXUGG-UHFFFAOYSA-N

INCHI

1S/C7H7ClN2S/c8-5-1-3-6(4-2-5)10-7(9)11/h1-4H,(H3,9,10,11)

Isomères SMILES

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

RTECS

YS7175000

Numéro ONU

UN2811

Groupe d'emballage

II

Poids moléculaire

186.66

Reaxy-Rn

973258

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=973258&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: Chlorobenzenes Aryl chlorides Thioureas Organopnictogen compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: N-phenylthiourea - Halobenzene - Chlorobenzene - Aryl halide - Aryl chloride - Thiourea - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Organochloride - 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

Cibles associées (non humaines)

B16 (5829 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Soluble in Methanol
• Point de fusion (°C): 169-173℃
• Poids moléculaire: 186.660 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 186.002 Da
• Monoisotopic Mass: 186.002 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

Foire aux questions

What is the purity of this product, and how is it determined?

This product is supplied at ≥97% purity, determined by HPLC. 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 3696-23-9, the molecular formula is C7H7ClN2S, and the molecular weight is 186.66 g/mol. InChIKey XVEFWRUIYOXUGG-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.