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230-46-6 molecular structure
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1,7-phenanthroline

ChemBase ID: 146475
Molecular Formular: C12H8N2
Molecular Mass: 180.20532
Monoisotopic Mass: 180.06874827
SMILES and InChIs

SMILES:
c1cc2ccc3c(c2nc1)cccn3
Canonical SMILES:
c1cnc2c(c1)ccc1c2cccn1
InChI:
InChI=1S/C12H8N2/c1-3-9-5-6-11-10(4-2-7-13-11)12(9)14-8-1/h1-8H
InChIKey:
OZKOMUDCMCEDTM-UHFFFAOYSA-N

Cite this record

CBID:146475 http://www.chembase.cn/molecule-146475.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,7-phenanthroline
IUPAC Traditional name
1,7-phenanthroline
Synonyms
1,7-Phenanthroline
1,7-菲啰啉
CAS Number
230-46-6
EC Number
205-936-5
MDL Number
MFCD00004971
PubChem SID
162240671
24858213
PubChem CID
67473

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 67473 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.286876  LogD (pH = 7.4) 2.288534 
Log P 2.2885551  Molar Refractivity 53.9006 cm3
Polarizability 23.771198 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
77-81°C expand Show data source
79-81 °C(lit.) expand Show data source
RTECS
SF8290000 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Toxic Toxic (T) expand Show data source
X expand Show data source
UN Number
2811 expand Show data source
UN2811 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
20/21/22-68 expand Show data source
25-41-50/53 expand Show data source
Safety Statements
26-39-45-60-61 expand Show data source
36/37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS06 expand Show data source
GHS08 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H318-H410 expand Show data source
H331-H302-H312-H341 expand Show data source
GHS Precautionary statements
P261-P280-P302+P352-P321-P405-P501A expand Show data source
P273-P280-P301 + P310-P305 + P351 + P338-P501 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Purity
99% expand Show data source
Empirical Formula (Hill Notation)
C12H8N2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 301841 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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