p-Tolunitrile - ≥98%(GC) , CAS No.104-85-8

CAS: 104-85-8 Cat. No.: P160229 Summenformel: C₈H₇N Molekulargewicht: 117.15 Beilstein Registry Number: 507386 EG-Nummer: 203-244-8 PubChem CID: 7724

GRADE & PURITY ≥98%(GC)

Synonyms

4-Toluenkarbonitril | AI3-14826 | p-Tolunitrile, purum, >=98.0% (GC) | NSC 70985 | p-Tolunitrile, 98% | T0307 | EN300-17589 | Nitril kyseliny p-toluylove [Czech] | BDBM50037786 | CCRIS 4737 | H20555V8NO | SCHEMBL10729751 | p-Toluenenitrile | p-Toluonitril

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice,FedEx DG Service

Specifications

Synonyme

4-Toluenkarbonitril | AI3-14826 | p-Tolunitrile, purum, >=98.0% (GC) | NSC 70985 | p-Tolunitrile, 98% | T0307 | EN300-17589 | Nitril kyseliny p-toluylove [Czech] | BDBM50037786 | CCRIS 4737 | H20555V8NO | SCHEMBL10729751 | p-Toluenenitrile | p-Toluonitril

Spezifikationen & Reinheit

≥98%(GC)

Storage

Store at 2-8°C,Argon charged

Verschickt in

Wet ice,FedEx DG Service

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥98%(GC)

Namen und Kennungen

• Pubchem Sid: 504751438
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504751438
• Kanonisches Lächeln: CC1=CC=C(C=C1)C#N
• IUPAC Name: 4-methylbenzonitrile
• InChIKey: VCZNNAKNUVJVGX-UHFFFAOYSA-N
• INCHI: 1S/C8H7N/c1-7-2-4-8(6-9)5-3-7/h2-5H,1H3
• Isomere SMILES: CC1=CC=C(C=C1)C#N
• WGK Deutschland: 2
• RTECS: XV0700000
• PubChem CID: 7724
• UN-Nummer: 3273
• Verpackungsgruppe: I
• Molekulargewicht: 117.15
• Beilstein: 507386
• Reaxy-Rn: 507386

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Benzonitriles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Benzonitriles
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzonitriles
• Alternative Parents: Toluenes Nitriles Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzonitrile - Toluene - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as benzonitriles. These are organic compounds containing a benzene bearing a nitrile substituent.
• 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

Zugehörige Ziele (menschlich)

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

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

CYP2A6 Tchem Cytochrome P450 2A6 (2861 Activities)

Discover Target: CYP2A6

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

Zugehörige Ziele (nicht menschlich)

Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: Insoluble in water; Very soluble in Ether,Alcohol
• Empfindlichkeit: air sensitive&heat sensitive
• Flammpunkt (°F): 185°F
• Flammpunkt (°C): 85℃
• Siedepunkt (°C): 217℃
• Schmelzpunkt (°C): 26-29℃
• Molekulargewicht: 117.150 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 117.058 Da
• Monoisotopic Mass: 117.058 Da
• Topological Polar Surface Area: 23.800 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 123.000
• 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

Referenzen

1. Jia-qi Bai, Mei Ma, Huangfei Liu, Zhangkai Qian, Durui Liu, Yuncai Zhao, Yijing Gao, Jingshuai Chen, Mengdie Cai, Song Sun.  (2025)  Efficient Cu–Ni/W20O58 Catalysts for Hydrogenation of Nitriles to Secondary Amines.  ACS Catalysis,      [PMID:] [10.1021/acscatal.5c00668]

2. Yuqiang Lan, Jiaqin He, Wenbo Li, Jianyuan Wei, Xiujun Deng, Haidong Ju.  (2026)  Effect of positional isomerism on the photoluminescence performance of tolyl-modified graphitic carbon nitride for latent fingerprint imaging.  JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY,      [PMID:] [10.1016/j.jphotochem.2026.117558]