4-amino-3-nitrobenzonitrile

• ChemBase ID: 61702
• Molecular Formular: C7H5N3O2
• Molecular Mass: 163.1335
• Monoisotopic Mass: 163.03817642
• SMILES: C(#N)c1cc(c(cc1)N)[N+](=O)[O-]
• Canonical SMILES: N#Cc1ccc(c(c1)[N+](=O)[O-])N
• InChI: InChI=1S/C7H5N3O2/c8-4-5-1-2-6(9)7(3-5)10(11)12/h1-3H,9H2
• InChIKey: JAHADAZIDZMHOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3-nitrobenzonitrile
• IUPAC Traditional name: 4-amino-3-nitrobenzonitrile
• Synonyms: 2-Nitro-4-cyanoaniline; 3-Nitro-4-aminobenzonitrile; 4-Amino-3-nitrobenzonitrile; 4-Amino-3-nitrobenzonitrile; 4-Cyano-2-nitroaniline; 4-Amino-3-nitrobenzonitrile; 4-氨基-3-硝基苯甲腈

Database IDs

• CAS Number: 6393-40-4
• MDL Number: MFCD00013373
• Beilstein Number: 778939
• PubChem SID: 162027443; 24859461; 24846228
• PubChem CID: 595901

CALCULATED PROPERTIES

• Acid pKa: 12.863087
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5904002
• LogD (pH = 7.4): 1.5904002
• Log P: 1.5904002
• Molar Refractivity: 42.8005 cm^3
• Polarizability: 15.223141 Å^3
• Polar Surface Area: 92.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow Powder
• Melting Point: 158-161°C; 159-161°C; 159-162 °C; 159-162 °C(lit.); 159-162°C; 161 - 163°C
• Hydrophobicity(logP): 1.491

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful/Irritant/Light Sensitive/Keep Cold
• European Hazard Symbols: X; Irritant (Xi)
• UN Number: UN3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38; 36/37/38
• Safety Statements: 26-36; 9-26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (GC); 95%; 98%
• Grade: purum
• Linear Formula: H2NC6H3(NO2)CN

DETAILS

Sigma Aldrich - 324698

Packaging
5 g in glass bottle

Toronto Research Chemicals - A618398

Gamma irradiations effect on release of 4-amino-3-nitrobenzonitrile from polyanhydride matrixes.

REFERENCES

• Leong, K., et al.: J. Biomaterials Res., 20, 51 (1986)
• Domb, A., et al.: Pharma. Res., 11(1986)
• 865 (1986)