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98507-06-3 molecular structure
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{[4-(cyanoimino)-2,5-dimethylcyclohexa-2,5-dien-1-ylidene]amino}carbonitrile

ChemBase ID: 150475
Molecular Formular: C10H8N4
Molecular Mass: 184.19732
Monoisotopic Mass: 184.07489628
SMILES and InChIs

SMILES:
CC1=C/C(=N\C#N)/C(=C/C/1=N\C#N)C
Canonical SMILES:
N#C/N=C/1\C=C(C)/C(=N/C#N)/C=C1C
InChI:
InChI=1S/C10H8N4/c1-7-3-10(14-6-12)8(2)4-9(7)13-5-11/h3-4H,1-2H3
InChIKey:
GJCNOUWCQVLIEI-UHFFFAOYSA-N

Cite this record

CBID:150475 http://www.chembase.cn/molecule-150475.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{[4-(cyanoimino)-2,5-dimethylcyclohexa-2,5-dien-1-ylidene]amino}carbonitrile
IUPAC Traditional name
[4-(cyanoimino)-2,5-dimethylcyclohexa-2,5-dien-1-ylidene]aminocarbonitrile
Synonyms
N,N′-Dicyano-2,5-dimethylbenzoquinone-diimine
N,N′-(2,5-Dimethyl-2,5-cyclohexadiene-1,4-diylidene)biscyanamide
N,N′-Dicyano-2,5-dimethylbenzoquinonediimine
N,N′-(2,5-Dimethyl-2,5-cyclohexadiene-1,4-diylidene)biscyanamide
N,N′-(2,5-二甲基-2,5-环己二烯-1,4-二亚基)双氰胺
N,N′-二氰基-2,5-二甲基苯醌-二亚胺
N,N′-二氰基-2,5-二甲基苯醌二亚胺
N,N′-(2,5-二甲基-2,5-环己二烯-1,4-二亚基)二氰基酰胺
CAS Number
98507-06-3
MDL Number
MFCD00192076
PubChem SID
162244636
24866316
24862610
PubChem CID
4640615

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4640615 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.2489228  LogD (pH = 7.4) 2.2489228 
Log P 2.2489228  Molar Refractivity 55.5684 cm3
Polarizability 19.081667 Å3 Polar Surface Area 72.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
191-194 °C(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) 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
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36/37/39 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥98.0% (UV) expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Empirical Formula (Hill Notation)
C10H8N4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 420182 external link
Packaging
250 mg in glass bottle
Sigma Aldrich - 36608 external link
Other Notes
Powerful electron acceptor for charge-transfer complexes, reviews1,2
Quantity
λmax. 343 nm, log ε 4.48 in acetonitrile

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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