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142439-89-2 molecular structure
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1-N,1-N-diethylbenzene-1,4-diamine; oxalic acid

ChemBase ID: 133221
Molecular Formular: C12H18N2O4
Molecular Mass: 254.28232
Monoisotopic Mass: 254.12665707
SMILES and InChIs

SMILES:
CCN(CC)c1ccc(cc1)N.C(=O)(C(=O)O)O
Canonical SMILES:
OC(=O)C(=O)O.CCN(c1ccc(cc1)N)CC
InChI:
InChI=1S/C10H16N2.C2H2O4/c1-3-12(4-2)10-7-5-9(11)6-8-10;3-1(4)2(5)6/h5-8H,3-4,11H2,1-2H3;(H,3,4)(H,5,6)
InChIKey:
GXSUUFAGHVDMCO-UHFFFAOYSA-N

Cite this record

CBID:133221 http://www.chembase.cn/molecule-133221.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-N,1-N-diethylbenzene-1,4-diamine; oxalic acid
IUPAC Traditional name
N,N-diethyl-1,4-benzenediamine; oxalic acid
Synonyms
N,N-Diethyl-p-phenylenediamine oxalate salt
4-Amino-N,N-diethylaniline oxalate salt
4-氨基-N,N-二乙苯胺 草酸盐
N,N-二乙基-对苯二胺 草酸盐
CAS Number
142439-89-2
MDL Number
MFCD00042025
PubChem SID
24893925
162227498
24846096
PubChem CID
252753

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 252753 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.043112513  LogD (pH = 7.4) 1.5841289 
Log P 1.9659796  Molar Refractivity 54.6842 cm3
Polarizability 19.996101 Å3 Polar Surface Area 29.26 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
145 °C (dec.) 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
21/22-36 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
≥90% (T) expand Show data source
Grade
technical expand Show data source
Impurities
≤5% water expand Show data source
0.5-1 mol/mol oxalic acid expand Show data source
Empirical Formula (Hill Notation)
C10H16N2 · C2H2O4 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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