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484-11-7 molecular structure
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2,9-dimethyl-1,10-phenanthroline

ChemBase ID: 90332
Molecular Formular: C14H12N2
Molecular Mass: 208.25848
Monoisotopic Mass: 208.10004839
SMILES and InChIs

SMILES:
n1c(ccc2ccc3c(c12)nc(cc3)C)C
Canonical SMILES:
Cc1ccc2c(n1)c1nc(C)ccc1cc2
InChI:
InChI=1S/C14H12N2/c1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9/h3-8H,1-2H3
InChIKey:
IYRGXJIJGHOCFS-UHFFFAOYSA-N

Cite this record

CBID:90332 http://www.chembase.cn/molecule-90332.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,9-dimethyl-1,10-phenanthroline
IUPAC Traditional name
2,9-dimethyl-1,10-phenanthroline
neocuproine
Synonyms
DMPHEN
Neocuproine
2,9-Dimethyl-1,10-phenanthroline hemihydrate
Neocuproine
2,9-Dimethyl-1,10-phenanthroline
2,9-Dimethyl-1,10-phenanthroline
NEOCUPROINE
2,9-二甲基-1,10-菲咯啉
新亚铜试剂
2,9-二甲基-1,10-邻二氮杂菲半水化合物
CAS Number
484-11-7
34302-69-7
EC Number
207-601-9
MDL Number
MFCD00149306
MFCD00004973
Beilstein Number
153179
Merck Index
146449
PubChem SID
24897492
162077151
PubChem CID
65237
Chemspider ID
58734
Wikipedia Title
Neocuproine

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.280519  LogD (pH = 7.4) 2.5465255 
Log P 2.5512955  Molar Refractivity 63.0836 cm3
Polarizability 27.291502 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)
Solubility
Ethanol, Acetone, Ether, Benzene, Light Petroleum (slightly) expand Show data source
Slightly soluble in water expand Show data source
Apperance
Pale yellow solid expand Show data source
white to beige crystalline expand Show data source
Melting Point
158-163°C expand Show data source
160-164°C expand Show data source
162-164 °C expand Show data source
Storage Condition
Room Temperature (15-30°C), Protect from light expand Show data source
Storage Warning
Harmful expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
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 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
≥98% expand Show data source
98+% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02151736 external link
Free Base
Yellowish-tan crystals
Used for spectrophotometric determination of copper.
Sigma Aldrich - N1501 external link
包装
1, 5, 25 g in poly bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Complexing agent for Cu(I) in the formation of aryl-sulfur bonds by reaction of aryl iodides with aryl and alkyl thiols: Org. Lett., 4, 2803 (2002). Co-catalyst in the Pd-catalyzed oxidation of alcohols: Adv. Synth. Catal., 345, 1341 (2003).
  • • Reagent for copper: Anal. Chem., 46, 692 (1974).
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PATENTS

PATENTS

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INTERNET

INTERNET

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