p-톨루니트릴 - ≥98%(GC) , CAS No.104-85-8

CAS: 104-85-8 Cat. No.: P160229 분자식: C₈H₇N 분자량: 117.15 Beilstein Registry Number: 507386 EC 번호: 203-244-8 PubChem CID: 7724

GRADE & PURITY ≥98%(GC)

Synonyms

4-톨루에네카보니트릴 | AI3-14826 | p-톨루오니트릴, 푸룸, >=98.0% (GC) | NSC 70985 | p-톨루오니트릴, 98% | T0307 | EN300-17589 | 니트릴 키셀린 p-톨루이러브 [체코] | BDBM50037786 | CCRIS 4737 | H20555V8NO | SCHEMBL10729751 | p-톨루에네트릴 | p-톨루오니트리올레드

Storage

2-8°C, 아르곤 충전 상태로 보관

Shipped In

젖은 얼음

Specifications

동의어

4-톨루에네카보니트릴 | AI3-14826 | p-톨루오니트릴, 푸룸, >=98.0% (GC) | NSC 70985 | p-톨루오니트릴, 98% | T0307 | EN300-17589 | 니트릴 키셀린 p-톨루이러브 [체코] | BDBM50037786 | CCRIS 4737 | H20555V8NO | SCHEMBL10729751 | p-톨루에네트릴 | p-톨루오니트리올레드

사양 및 순도

≥98%(GC)

보관 조건

2-8°C, 아르곤 충전 상태로 보관

배송

젖은 얼음

순수함

≥98%(GC)

이름과 식별자

• Pubchem Sid: 504751438
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504751438
• 정식 스마일: 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
• 이성체 SMILES: CC1=CC=C(C=C1)C#N
• WGK 독일: 2
• RTECS: XV0700000
• PubChem CID: 7724
• UN 번호: 3273
• 포장 그룹: I
• 분자량: 117.15
• Beilstein: 507386
• Reaxy-Rn: 507386

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: 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
• 설명: 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

관련 대상(인간)

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

관련 대상(비인간)

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

작용 메커니즘

화학 및 물리적 특성

• 용해성: Insoluble in water; Very soluble in Ether,Alcohol
• 감도: air sensitive&heat sensitive
• 발화점(°F): 185°F
• 발화점(°C): 85℃
• 끓는점(°C): 217℃
• 녹는점(°C): 26-29℃
• 분자량: 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

참고 문헌

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]