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119-91-5 molecular structure
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2-(quinolin-2-yl)quinoline

ChemBase ID: 104146
Molecular Formular: C18H12N2
Molecular Mass: 256.30128
Monoisotopic Mass: 256.10004839
SMILES and InChIs

SMILES:
c1cc2ccc(nc2cc1)c1ccc2ccccc2n1
Canonical SMILES:
c1ccc2c(c1)nc(cc2)c1ccc2c(n1)cccc2
InChI:
InChI=1S/C18H12N2/c1-3-7-15-13(5-1)9-11-17(19-15)18-12-10-14-6-2-4-8-16(14)20-18/h1-12H
InChIKey:
WPTCSQBWLUUYDV-UHFFFAOYSA-N

Cite this record

CBID:104146 http://www.chembase.cn/molecule-104146.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(quinolin-2-yl)quinoline
IUPAC Traditional name
2,2'-biquinoline
Synonyms
2,2′-Diquinolyl
Cuproin
2,2′-Biquinoline
2,2'-Diquinolyl
2,2'-Biquinoline
Cuproine
2,2'-BIQUINOLINE
2,2′-二喹啉
亚铜试剂
2,2′-联喹啉
2,2'-联喹啉
CAS Number
119-91-5
EC Number
204-357-5
MDL Number
MFCD00006740
Beilstein Number
187259
PubChem SID
24861730
162091601
24891725
PubChem CID
8412

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.7068176  LogD (pH = 7.4) 4.707473 
Log P 4.707481  Molar Refractivity 78.2928 cm3
Polarizability 34.922874 Å3 Polar Surface Area 25.78 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
192-195 °C expand Show data source
192-195 °C(lit.) expand Show data source
193-196°C expand Show data source
Storage Condition
Room Temperature (15-30°C) 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
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 expand Show data source
26-37-60 expand Show data source
TSCA Listed
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
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
≥99.0% expand Show data source
≥99.0% (NT) expand Show data source
98% expand Show data source
98+% expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Ignition Residue
≤0.05% expand Show data source
Quality
for spectrophotometric det. of Cu expand Show data source
Empirical Formula (Hill Notation)
C18H12N2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02154857 external link
(Cuproine) Crystalline
MP Biomedicals - 05205296 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - B35407 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Reagent for spectrophotometric determination of Cu: Analyst, 83, 299 (1958).
  • • Indicator for titration of organolithium reagents, giving yellow-green charge-transfer complexes.
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PATENTS

PATENTS

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INTERNET

INTERNET

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