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119001-43-3 molecular structure
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4-[bis(4-formylphenyl)amino]benzaldehyde

ChemBase ID: 140321
Molecular Formular: C21H15NO3
Molecular Mass: 329.3487
Monoisotopic Mass: 329.10519335
SMILES and InChIs

SMILES:
c1cc(ccc1C=O)N(c1ccc(cc1)C=O)c1ccc(cc1)C=O
Canonical SMILES:
O=Cc1ccc(cc1)N(c1ccc(cc1)C=O)c1ccc(cc1)C=O
InChI:
InChI=1S/C21H15NO3/c23-13-16-1-7-19(8-2-16)22(20-9-3-17(14-24)4-10-20)21-11-5-18(15-25)6-12-21/h1-15H
InChIKey:
YOXHQRNDWBRUOL-UHFFFAOYSA-N

Cite this record

CBID:140321 http://www.chembase.cn/molecule-140321.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[bis(4-formylphenyl)amino]benzaldehyde
IUPAC Traditional name
4-[bis(4-formylphenyl)amino]benzaldehyde
Synonyms
4,4′,4″-Nitrilotrisbenzaldehyde
4,4′,4″-Triformyltriphenylamine
Tris(4-formylphenyl)amine
4,4',4''-腈三苯甲醛
三(4-苯甲酰基)胺
三(4-甲酰苯基)胺
CAS Number
119001-43-3
MDL Number
MFCD08276437
PubChem SID
162234565
PubChem CID
231956

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
679658 external link Add to cart Please log in.
Data Source Data ID
PubChem 231956 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.432313  LogD (pH = 7.4) 4.432313 
Log P 4.432313  Molar Refractivity 98.9705 cm3
Polarizability 36.322296 Å3 Polar Surface Area 54.45 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
244-248 °C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
43 expand Show data source
Safety Statements
36/37 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H317-H413 expand Show data source
GHS Precautionary statements
P280 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C21H15NO3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 679658 external link
Application
Used in preparation of triangular ligands for self-assembly into M4L4 tetrahedra.1
Packaging
5 g in glass bottle
500 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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