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

CAS: 17626-40-3 Cat. No.: D124014 Molecular Weight: 133.15 EC Number: 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

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 |

Specifications & Purity

≥97%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488191396
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488191396
• Canonical Smiles: 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
• Isomeric SMILES: C1=CC(=C(C=C1C#N)N)N
• WGK Germany: 3
• Molecular Weight: 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
    • Class Benzene and substituted derivatives
      • Subclass Benzonitriles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Chemical and Physical Properties

• Solubility: Soluble in dichloromethane, methanol and ethyl acetate.
• Sensitivity: Air sensitive
• Melt Point(°C): 144-148°C
• Molecular Weight: 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

References

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]