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332360-00-6 molecular structure
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2,9-dimethyl-1,10-phenanthroline hydrate hydrochloride

ChemBase ID: 134418
Molecular Formular: C14H15ClN2O
Molecular Mass: 262.7347
Monoisotopic Mass: 262.08729079
SMILES and InChIs

SMILES:
Cc1ccc2ccc3ccc(nc3c2n1)C.O.Cl
Canonical SMILES:
Cc1ccc2c(n1)c1nc(C)ccc1cc2.O.Cl
InChI:
InChI=1S/C14H12N2.ClH.H2O/c1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9;;/h3-8H,1-2H3;1H;1H2
InChIKey:
APDYLFLZNGECIM-UHFFFAOYSA-N

Cite this record

CBID:134418 http://www.chembase.cn/molecule-134418.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,9-dimethyl-1,10-phenanthroline hydrate hydrochloride
IUPAC Traditional name
neocuproine hydrate hydrochloride
Synonyms
Neocuproine hydrochloride hydrate
2,9-Dimethyl-1,10-phenanthroline hydrochloride
Neocuproine hydrochloride monohydrate
2,9-Dimethyl-1,10-phenanthroline hydrochloride hydrate
2,9-二甲基-1,10-菲咯啉 盐酸盐 水合物
2,9-二甲基-1,10-菲咯啉 盐酸盐
新铜试剂 盐酸盐 一水合物
CAS Number
332360-00-6
303136-82-5
EC Number
230-732-8
MDL Number
MFCD00150062
Beilstein Number
4584190
PubChem SID
24897506
162228694
24886364
24847469
PubChem CID
2723838

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2723838 external link

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
H2O: soluble25 mg/mL, clear expand Show data source
Apperance
crystalline expand Show data source
Melting Point
250 °C (dec.)(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 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
≥99.0% expand Show data source
≥99.0% (AT) expand Show data source
98% expand Show data source
Suitability
suitable for determination of copper expand Show data source
Quality
for spectrophotometric det. of Cu expand Show data source
Empirical Formula (Hill Notation)
C14H12N2 · HCl · H2O expand Show data source
C14H12N2 · HCl · xH2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - N1626 external link
包装
5, 10, 25, 100 g in poly bottle
Sigma Aldrich - 121894 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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