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106426-62-4 molecular structure
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4-{4-[(2H2)amino](2H4)phenoxy}(2H4)aniline

ChemBase ID: 136696
Molecular Formular: C12H12N2O
Molecular Mass: 200.23648
Monoisotopic Mass: 200.09496301
SMILES and InChIs

SMILES:
c1cc(ccc1N)Oc1ccc(cc1)N
Canonical SMILES:
Nc1ccc(cc1)Oc1ccc(cc1)N
InChI:
InChI=1S/C12H12N2O/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,13-14H2
InChIKey:
HLBLWEWZXPIGSM-UHFFFAOYSA-N

Cite this record

CBID:136696 http://www.chembase.cn/molecule-136696.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-{4-[(2H2)amino](2H4)phenoxy}(2H4)aniline
IUPAC Traditional name
4-{4-[(2H2)amino](2H4)phenoxy}(2H4)aniline
Synonyms
4,4′-Oxydianiline-d12
Bis(4-aminophenyl)ether-d12
4,4′-二氨基二苯醚-d12
双(4-氨基苯基)醚-d12
CAS Number
106426-62-4
EC Number
202-977-0
MDL Number
MFCD01317369
PubChem SID
162230966
PubChem CID
58859561

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
569969 external link Add to cart Please log in.
Data Source Data ID
PubChem 58859561 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.7590333  LogD (pH = 7.4) 1.814933 
Log P 1.8156811  Molar Refractivity 61.6996 cm3
Polarizability 22.992193 Å3 Polar Surface Area 61.27 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
188-192 °C(lit.) expand Show data source
Mass Shift
M+12 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Toxic Toxic (T) expand Show data source
UN Number
3077 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
9 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
45-46-23/24/25-51/53-62 expand Show data source
Safety Statements
53-45-61 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H311-H331-H350-H361 expand Show data source
GHS Precautionary statements
P201-P261-P280-P301 + P310-P311 expand Show data source
RID/ADR
UN 3077 9/PG 3 expand Show data source
Purity
97% (CP) expand Show data source
Isotopic Purity
97 atom % D expand Show data source
Mol. Weight
mol wt 211.95 by atom % calculation expand Show data source
Linear Formula
O(C6D4ND2)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 569969 external link
Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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