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6393-40-4 molecular structure
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4-amino-3-nitrobenzonitrile

ChemBase ID: 61702
Molecular Formular: C7H5N3O2
Molecular Mass: 163.1335
Monoisotopic Mass: 163.03817642
SMILES and InChIs

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

Cite this record

CBID:61702 http://www.chembase.cn/molecule-61702.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
6393-40-4
MDL Number
MFCD00013373
Beilstein Number
778939
PubChem SID
24859461
162027443
24846228
PubChem CID
595901

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.863087  H Acceptors
H Donor LogD (pH = 5.5) 1.5904002 
LogD (pH = 7.4) 1.5904002  Log P 1.5904002 
Molar Refractivity 42.8005 cm3 Polarizability 15.223141 Å3
Polar Surface Area 92.95 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
Yellow Powder expand Show data source
Melting Point
158-161°C expand Show data source
159-161°C expand Show data source
159-162 °C expand Show data source
159-162 °C(lit.) expand Show data source
159-162°C expand Show data source
161 - 163°C expand Show data source
Hydrophobicity(logP)
1.491 expand Show data source
Storage Warning
IRRITANT expand Show data source
Toxic/Harmful/Irritant/Light Sensitive/Keep Cold expand Show data source
European Hazard Symbols
X expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
UN3439 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
III expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
9-26-36/37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
H331-H302-H312-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥97.0% (GC) expand Show data source
95% expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
H2NC6H3(NO2)CN expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 324698 external link
Packaging
5 g in glass bottle
Toronto Research Chemicals - A618398 external link
Gamma irradiations effect on release of 4-amino-3-nitrobenzonitrile from polyanhydride matrixes.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Leong, K., et al.: J. Biomaterials Res., 20, 51 (1986)
  • • Domb, A., et al.: Pharma. Res., 11(1986)
  • • 865 (1986)
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PATENTS

PATENTS

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INTERNET

INTERNET

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