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868-54-2 molecular structure
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2-aminoprop-1-ene-1,1,3-tricarbonitrile

ChemBase ID: 82230
Molecular Formular: C6H4N4
Molecular Mass: 132.12276
Monoisotopic Mass: 132.04359615
SMILES and InChIs

SMILES:
N#CC(=C(CC#N)N)C#N
Canonical SMILES:
N#CCC(=C(C#N)C#N)N
InChI:
InChI=1S/C6H4N4/c7-2-1-6(10)5(3-8)4-9/h1,10H2
InChIKey:
BNHGNFYPZNDLAF-UHFFFAOYSA-N

Cite this record

CBID:82230 http://www.chembase.cn/molecule-82230.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-aminoprop-1-ene-1,1,3-tricarbonitrile
IUPAC Traditional name
tricyanoaminopropene
Synonyms
2-aminoprop-1-ene-1,1,3-tricarbonitrile
2-Amino-1,1-3-tricyanopropene
Malononitrile dimer
2-Amino-1,1,3-propenetricarbonitrile
2-氨基-1,1,3-三氰基丙烯
丙二腈二聚体
2-氨基-1-丙烯基-1,1,3-三甲腈
CAS Number
868-54-2
EC Number
212-777-5
MDL Number
MFCD00001851
Beilstein Number
1756131
PubChem SID
24846768
24846352
162069349
PubChem CID
13356

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.194405  H Acceptors
H Donor LogD (pH = 5.5) -1.1696956 
LogD (pH = 7.4) -1.1696956  Log P -1.1696956 
Molar Refractivity 35.7933 cm3 Polarizability 12.262109 Å3
Polar Surface Area 97.39 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
169-173 °C expand Show data source
171-173 °C(lit.) expand Show data source
RTECS
UD2340000 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
UN Number
3259 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
22 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
RID/ADR
UN 3259 8/PG 3 expand Show data source
Purity
≥98.0% (N) expand Show data source
95+% expand Show data source
97% expand Show data source
Grade
purum expand Show data source
Linear Formula
(NC)2C=C(NH2)CH2CN expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 107417 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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