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101-72-4 molecular structure
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1-N-phenyl-4-N-(propan-2-yl)benzene-1,4-diamine

ChemBase ID: 77564
Molecular Formular: C15H18N2
Molecular Mass: 226.31682
Monoisotopic Mass: 226.14699859
SMILES and InChIs

SMILES:
N(c1ccc(cc1)NC(C)C)c1ccccc1
Canonical SMILES:
CC(Nc1ccc(cc1)Nc1ccccc1)C
InChI:
InChI=1S/C15H18N2/c1-12(2)16-14-8-10-15(11-9-14)17-13-6-4-3-5-7-13/h3-12,16-17H,1-2H3
InChIKey:
OUBMGJOQLXMSNT-UHFFFAOYSA-N

Cite this record

CBID:77564 http://www.chembase.cn/molecule-77564.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-N-phenyl-4-N-(propan-2-yl)benzene-1,4-diamine
IUPAC Traditional name
1-N-isopropyl-4-N-phenylbenzene-1,4-diamine
IPPD
Synonyms
4-(Isopropylamino)diphenylamine
N-Isopropyl-N'-phenyl-p-phenylenediamine
N1-Isopropyl-N4-phenylbenzene-1,4-diamine
4-(Isopropylamino)diphenylamine
N-Isopropyl-N'-phenyl-benzene-1,4-diamine
N-异丙基-N'-苯基-对苯二胺
CAS Number
101-72-4
EC Number
202-969-7
MDL Number
MFCD00026348
PubChem SID
162042436
PubChem CID
7573

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.7028248  LogD (pH = 7.4) 3.6165218 
Log P 3.6593328  Molar Refractivity 73.9054 cm3
Polarizability 27.784222 Å3 Polar Surface Area 24.06 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
74-80°C expand Show data source
74-80°C expand Show data source
78 - 80°C expand Show data source
Boiling Point
161°C/1mm expand Show data source
161°C/1mm expand Show data source
Flash Point
172°C expand Show data source
172°C(342°F) expand Show data source
Density
1.040 expand Show data source
1.100 expand Show data source
Hydrophobicity(logP)
3.957 expand Show data source
Storage Warning
Air Sensitive expand Show data source
Harmful/Irritant/Air Sensitive/Store under Argon expand Show data source
RTECS
ST2650000 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
X expand Show data source
UN Number
UN3077 expand Show data source
Hazard Class
9 expand Show data source
Packing Group
III expand Show data source
Risk Statements
22-43-50/53 expand Show data source
Safety Statements
24-37-60-61 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS09 expand Show data source
GHS Hazard statements
H400-H410-H302-H317 expand Show data source
GHS Precautionary statements
P280G-P262-P273-P501A expand Show data source
Purity
95% expand Show data source
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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