3-Chloro-4-methylaniline - ≥97% , CAS No.95-74-9

CAS: 95-74-9 Cat. No.: C106530 Formule: C₇H₈ClN Poids moléculaire: 141.6 Beilstein Registry Number: 636511 Numéro CE: 202-446-3

QUALITÉ & PURETÉ ≥97%

Synonyms

D77417 | STR02553 | 3-Chloro-4-methylaniline | 3-chloro-4-toluidine | EINECS 202-446-3 | NSC96620 | NSC-96620 | UNII-32Y306W7BQ | 3-chloro-4-methyl aniline | DRC 1339 | EN300-18377 | Benzenamine, 3-chloro-4-methyl- | MFCD00007773 | 4-AMINO-2-CHLOROTOLUENE

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Vue d’ensemble

2-Chloro-4-aminotoluene has been used in the preparation of 2-chloro-4-cyanotoluene by Sandmeyer reaction with cuprous cyanide.

Spécifications

Synonymes

D77417 | STR02553 | 3-Chloro-4-methylaniline | 3-chloro-4-toluidine | EINECS 202-446-3 | NSC96620 | NSC-96620 | UNII-32Y306W7BQ | 3-chloro-4-methyl aniline | DRC 1339 | EN300-18377 | Benzenamine, 3-chloro-4-methyl- | MFCD00007773 | 4-AMINO-2-CHLOROTOLUENE

Spécifications et pureté

≥97%

Conditions de stockage de stockage

Store at 2-8°C,Protected from light,Argon charged

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

504751283

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504751283

Sourires canoniques

CC1=C(C=C(C=C1)N)Cl

IUPAC Name

3-chloro-4-methylaniline

InChIKey

RQKFYFNZSHWXAW-UHFFFAOYSA-N

INCHI

1S/C7H8ClN/c1-5-2-3-6(9)4-7(5)8/h2-4H,9H2,1H3

Isomères SMILES

CC1=C(C=C(C=C1)N)Cl

WGK Allemagne

2

RTECS

XU5111000

Numéro ONU

2239

Groupe d'emballage

III

Poids moléculaire

141.6

Beilstein

636511

Reaxy-Rn

636511

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=636511&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Toluenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Aminotoluenes
• Alternative Parents: Aniline and substituted anilines Chlorobenzenes Aryl chlorides Primary amines Organopnictogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aminotoluene - Aniline or substituted anilines - Halobenzene - Chlorobenzene - Aryl halide - Aryl chloride - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Organochloride - Organohalogen compound - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aminotoluenes. These are organic aromatic compounds containing a benzene that carries a single methyl group and one amino group.
• External Descriptors: monochlorobenzenes - chloroaniline

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 (humaines)

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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

Cibles associées (non humaines)

Ppard Peroxisome proliferator-activated receptor delta (358 Activities)

Discover Target: Ppard

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

lef Anthrax lethal factor (7585 Activities)

Discover Target: lef

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

Rorc Nuclear receptor ROR-gamma (89407 Activities)

Discover Target: Rorc

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

Nr1i2 Nuclear receptor subfamily 1 group I member 2 (14 Activities)

Discover Target: Nr1i2

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

Mécanismes d'action

Propriétés chimiques et physiques

• Sensibilité: Light sensitive.Air sensitive
• Point de congélation (°C): 22 °C
• Indice de réfraction: 1.584
• Point d'éclair (°F): 212 °F
• Point d'éclair (°C): 100 °C
• Point d'ébullition (°C): 237-238°C
• Point de fusion (°C): 25°C
• Poids moléculaire: 141.600 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 141.035 Da
• Monoisotopic Mass: 141.035 Da
• Topological Polar Surface Area: 26.000 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 94.900
• 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?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at 2–8 °C, protected from light, under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 95-74-9, the molecular formula is C7H8ClN, and the molecular weight is 141.6 g/mol. InChIKey RQKFYFNZSHWXAW-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.