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4199-89-7 molecular structure
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5-chloro-1,10-phenanthroline

ChemBase ID: 109693
Molecular Formular: C12H7ClN2
Molecular Mass: 214.65038
Monoisotopic Mass: 214.02977591
SMILES and InChIs

SMILES:
Clc1cc2c(nccc2)c2c1cccn2
Canonical SMILES:
Clc1cc2cccnc2c2c1cccn2
InChI:
InChI=1S/C12H7ClN2/c13-10-7-8-3-1-5-14-11(8)12-9(10)4-2-6-15-12/h1-7H
InChIKey:
XDUUQOQFSWSZSM-UHFFFAOYSA-N

Cite this record

CBID:109693 http://www.chembase.cn/molecule-109693.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-chloro-1,10-phenanthroline
IUPAC Traditional name
5-chloro-1,10-phenanthroline
Synonyms
5-CHLORO-1,10-PHENANTHROLINE
5-Chloro-1,10-phenanthroline
5-氯-邻二氮杂菲
5-氯邻菲得啉
CAS Number
4199-89-7
EC Number
224-098-1
MDL Number
MFCD00004980
PubChem SID
162090482
24858209
PubChem CID
77865

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 77865 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.8820417  LogD (pH = 7.4) 2.892465 
Log P 2.8925998  Molar Refractivity 58.7054 cm3
Polarizability 25.50979 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)
Apperance
Crystalline expand Show data source
Melting Point
123°C expand Show data source
124-126 °C(lit.) expand Show data source
Storage Warning
Hygroscopic expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) 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
22-41 expand Show data source
Safety Statements
26-39 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H318 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C12H7ClN2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05212237 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 301779 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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