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57609-64-0 molecular structure
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3-(4-aminobenzoyloxy)propyl 4-aminobenzoate

ChemBase ID: 150871
Molecular Formular: C17H18N2O4
Molecular Mass: 314.33582
Monoisotopic Mass: 314.12665707
SMILES and InChIs

SMILES:
c1cc(ccc1C(=O)OCCCOC(=O)c1ccc(cc1)N)N
Canonical SMILES:
O=C(c1ccc(cc1)N)OCCCOC(=O)c1ccc(cc1)N
InChI:
InChI=1S/C17H18N2O4/c18-14-6-2-12(3-7-14)16(20)22-10-1-11-23-17(21)13-4-8-15(19)9-5-13/h2-9H,1,10-11,18-19H2
InChIKey:
YPACMOORZSDQDQ-UHFFFAOYSA-N

Cite this record

CBID:150871 http://www.chembase.cn/molecule-150871.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(4-aminobenzoyloxy)propyl 4-aminobenzoate
IUPAC Traditional name
3-(4-aminobenzoyloxy)propyl 4-aminobenzoate
Synonyms
1,3-Propanediol bis(4-aminobenzoate)
Propane-1,3-diyl bis(4-aminobenzoate)
1,3-丙二醇双(4-氨基苯甲酸酯)
CAS Number
57609-64-0
EC Number
260-847-9
MDL Number
MFCD00129765
PubChem SID
24866711
162245031
PubChem CID
93312

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 93312 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.1825488  LogD (pH = 7.4) 2.1840098 
Log P 2.1840284  Molar Refractivity 88.4638 cm3
Polarizability 32.896305 Å3 Polar Surface Area 104.64 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
powder (Granular) expand Show data source
Melting Point
124-127 °C(lit.) expand Show data source
Density
1.14 g/mL at 25 °C(lit.) 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
36 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
H319 expand Show data source
GHS Precautionary statements
P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95+% expand Show data source
98% expand Show data source
Equivalent Weight
157 Amine expand Show data source
Linear Formula
CH2(CH2O2CC6H4NH2)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 426563 external link
Application
A safe, high performance reactant with polyurethane and epoxide prepolymers.
General description
Non-hygroscopic, forms urethanes with good hydrolytic stability, dry heat aging and chemical and environmental resistance.
Packaging
50 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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