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13080-86-9 molecular structure
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4-(4-{2-[4-(4-aminophenoxy)phenyl]propan-2-yl}phenoxy)aniline

ChemBase ID: 146006
Molecular Formular: C27H26N2O2
Molecular Mass: 410.50754
Monoisotopic Mass: 410.19942808
SMILES and InChIs

SMILES:
CC(C)(c1ccc(cc1)Oc1ccc(cc1)N)c1ccc(cc1)Oc1ccc(cc1)N
Canonical SMILES:
CC(c1ccc(cc1)Oc1ccc(cc1)N)(c1ccc(cc1)Oc1ccc(cc1)N)C
InChI:
InChI=1S/C27H26N2O2/c1-27(2,19-3-11-23(12-4-19)30-25-15-7-21(28)8-16-25)20-5-13-24(14-6-20)31-26-17-9-22(29)10-18-26/h3-18H,28-29H2,1-2H3
InChIKey:
KMKWGXGSGPYISJ-UHFFFAOYSA-N

Cite this record

CBID:146006 http://www.chembase.cn/molecule-146006.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(4-{2-[4-(4-aminophenoxy)phenyl]propan-2-yl}phenoxy)aniline
IUPAC Traditional name
4-(4-{2-[4-(4-aminophenoxy)phenyl]propan-2-yl}phenoxy)aniline
Synonyms
2,2-Bis[4-(4-aminophenoxy)phenyl]propane
4,4′-(4,4′-Isopropylidenediphenyl-1,1′-diyldioxy)dianiline
2,2-双[4-(4-氨基苯氧基)苯基]丙烷
4,4'-(4,4'-异亚丙基二苯基-1,1'-二氧)二苯胺
CAS Number
13080-86-9
EC Number
235-985-8
MDL Number
MFCD00039152
PubChem SID
162240206
24871240
PubChem CID
83119

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
476331 external link Add to cart Please log in.
Data Source Data ID
PubChem 83119 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.941637  LogD (pH = 7.4) 5.994138 
Log P 5.9948287  Molar Refractivity 137.1957 cm3
Polarizability 48.35509 Å3 Polar Surface Area 70.5 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
127-130 °C(lit.) expand Show data source
RTECS
CY1062500 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36/37/38 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
H302-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, Faceshields, Gloves expand Show data source
Purity
98% expand Show data source
Linear Formula
(CH3)2C(C6H4OC6H4NH2)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 476331 external link
Packaging
50, 250 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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