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4107-98-6 molecular structure
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N,N-bis(propan-2-yl)aniline

ChemBase ID: 147923
Molecular Formular: C12H19N
Molecular Mass: 177.28596
Monoisotopic Mass: 177.15174961
SMILES and InChIs

SMILES:
CC(C)N(c1ccccc1)C(C)C
Canonical SMILES:
CC(N(c1ccccc1)C(C)C)C
InChI:
InChI=1S/C12H19N/c1-10(2)13(11(3)4)12-8-6-5-7-9-12/h5-11H,1-4H3
InChIKey:
OVSARSKQWCLSJT-UHFFFAOYSA-N

Cite this record

CBID:147923 http://www.chembase.cn/molecule-147923.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N,N-bis(propan-2-yl)aniline
IUPAC Traditional name
N,N-diisopropylaniline
Synonyms
N,N-Diisopropylaniline
N,N-Diisopropylaniline
N,N-二异丙苯胺
CAS Number
4107-98-6
MDL Number
MFCD00048277
PubChem SID
162242104
24867307
PubChem CID
61329

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 61329 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1245565  LogD (pH = 7.4) 3.6162338 
Log P 3.6280556  Molar Refractivity 58.8214 cm3
Polarizability 22.577845 Å3 Polar Surface Area 3.24 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
95-96 °C/11 mmHg(lit.) expand Show data source
Flash Point
183.2 °F expand Show data source
84 °C expand Show data source
Density
0.91 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.519(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
36/37/38 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
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
Linear Formula
C6H5N[CH(CH3)2]2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 436860 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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