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56765-79-8 molecular structure
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4-aminobenzene-1,2-dicarbonitrile

ChemBase ID: 145323
Molecular Formular: C8H5N3
Molecular Mass: 143.1454
Monoisotopic Mass: 143.04834718
SMILES and InChIs

SMILES:
c1cc(c(cc1N)C#N)C#N
Canonical SMILES:
N#Cc1cc(N)ccc1C#N
InChI:
InChI=1S/C8H5N3/c9-4-6-1-2-8(11)3-7(6)5-10/h1-3H,11H2
InChIKey:
RRCAJFYQXKPXOJ-UHFFFAOYSA-N

Cite this record

CBID:145323 http://www.chembase.cn/molecule-145323.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-aminobenzene-1,2-dicarbonitrile
IUPAC Traditional name
4-aminobenzene-1,2-dicarbonitrile
Synonyms
3,4-Dicyanoaniline
4-Aminophthalonitrile
4-Aminophthalonitrile
4-aminobenzene-1,2-dicarbonitrile
3,4-二氰基苯胺
4-氨基邻苯二甲腈
CAS Number
56765-79-8
EC Number
260-370-6
MDL Number
MFCD00041741
Beilstein Number
2937382
PubChem SID
162239529
24860079
PubChem CID
92529

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.85650986  LogD (pH = 7.4) 0.8565122 
Log P 0.85651225  Molar Refractivity 42.2016 cm3
Polarizability 15.128708 Å3 Polar Surface Area 73.6 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
179 - 181°C expand Show data source
179-181 °C(lit.) expand Show data source
179-182°C expand Show data source
Hydrophobicity(logP)
0.439 expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
UN Number
UN3439 expand Show data source
MSDS Link
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
24/25 expand Show data source
Safety Statements
36/37-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H301-H311 expand Show data source
GHS Precautionary statements
P280-P301+P310-P361-P302+P352-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
95% expand Show data source
98% expand Show data source
Linear Formula
H2NC6H3-1,2-(CN)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 336017 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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