3,4-Diaminobenzonitrile - ≥97% , CAS No.17626-40-3

CAS: 17626-40-3 Cat. No.: D124014 Peso molecular: 133.15 Número EC: 629-100-8

GRADE & PURITY ≥97%

Synonyms

D5194 | MFCD00723901 | 3,4 diamino benzonitrile | AC-971 | 1,2-Diamino-4-cyanobenzene | 2-Aminoresorcinolhydrochloride | BP-10333 | PS-3141 | FT-0600965 | 3, 4-diaminobenzonitrile | VWLLPPSBBHDXHK-UHFFFAOYSA-N | DTXSID80353223 | 3,4-Diaminobenzonitrile |

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Sinónimos

D5194 | MFCD00723901 | 3, 4 diamino benzonitrile | AC-971 | 1, 2-Diamino-4-cyanobenzene | 2-Aminoresorcinolhydrochloride | BP-10333 | PS-3141 | FT-0600965 | 3, 4-diaminobenzonitrile | VWLLPPSBBHDXHK-UHFFFAOYSA-N | DTXSID80353223 | 3, 4-Diaminobenzonitrile |

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Argon charged, Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 488191396
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488191396
• Sonrisas canónicas: C1=CC(=C(C=C1C#N)N)N
• IUPAC Name: 3,4-diaminobenzonitrile
• InChIKey: VWLLPPSBBHDXHK-UHFFFAOYSA-N
• INCHI: 1S/C7H7N3/c8-4-5-1-2-6(9)7(10)3-5/h1-3H,9-10H2
• Isómeros SMILES: C1=CC(=C(C=C1C#N)N)N
• WGK Alemania: 3
• Peso molecular: 133.15
• Reaxy-Rn: 3046481
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3046481&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzonitriles
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzonitriles
• Alternative Parents: Aniline and substituted anilines Nitriles Primary amines Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aniline or substituted anilines - Benzonitrile - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Amine - Aromatic homomonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Solubilidad: Soluble in dichloromethane, methanol and ethyl acetate.
• Sensibilidad: Air sensitive
• Punto de fusión (°C): 144-148°C
• Peso molecular: 133.150 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 133.064 Da
• Monoisotopic Mass: 133.064 Da
• Topological Polar Surface Area: 75.800 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 157.000
• 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

Referencias

1. Zhengtao Jia, Yuxiang Zhu, Qiufan Sun, Xiang Zhong, Yan Wang, Sai Xu, Jianfeng Yao.  (2025)  Ligand-engineered morphology and electronic structure modulation in iron coordination polymers for improved electrocatalytic ammonia synthesis.  JOURNAL OF ALLOYS AND COMPOUNDS,      [PMID:] [10.1016/j.jallcom.2025.183496]

2. Yikun Sun, Xujian Xu, Tingran Zhang, Yaoxian Song, Yiwei He, Xinyu Li, Bo Niu, Qixin Zhuang, Donghui Long.  (2026)  Low-Temperature Curing of Cyanate Ester with High Thermal Stability via a Dual-Primary-Amine Catalyst.  ACS Applied Polymer Materials,      [PMID:] [10.1021/acsapm.5c04551]