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52516-13-9 molecular structure
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2-(2,4-dichlorophenyl)ethan-1-amine

ChemBase ID: 9346
Molecular Formular: C8H9Cl2N
Molecular Mass: 190.06976
Monoisotopic Mass: 189.01120465
SMILES and InChIs

SMILES:
C(CN)c1c(Cl)cc(cc1)Cl
Canonical SMILES:
NCCc1ccc(cc1Cl)Cl
InChI:
InChI=1S/C8H9Cl2N/c9-7-2-1-6(3-4-11)8(10)5-7/h1-2,5H,3-4,11H2
InChIKey:
VHJKDOLGYMULOP-UHFFFAOYSA-N

Cite this record

CBID:9346 http://www.chembase.cn/molecule-9346.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2,4-dichlorophenyl)ethan-1-amine
IUPAC Traditional name
2-(2,4-dichlorophenyl)ethanamine
Synonyms
2,4-Dichlorophenethylamine
(2,4-Dichlorobenzyl)methylamine
2-(2,4-Dichlorophenyl)ethanamine
2,4-Dichlorophenethylamine
2,4-二氯苯乙胺
CAS Number
52516-13-9
5013-77-4
MDL Number
MFCD00060611
PubChem SID
24861922
160972653
PubChem CID
142938

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.4082902  LogD (pH = 7.4) 0.37354144 
Log P 2.5957649  Molar Refractivity 48.896 cm3
Polarizability 19.196634 Å3 Polar Surface Area 26.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
75-76 °C/0.04 mmHg(lit.) expand Show data source
75-76°C/0.04mm expand Show data source
Flash Point
113 °C expand Show data source
235.4 °F expand Show data source
Density
1.26 expand Show data source
1.26 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.565(lit.) expand Show data source
Storage Warning
IRRITANT, CORROSIVE expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
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
26-37/39 expand Show data source
TSCA Listed
false 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
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Linear Formula
Cl2C6H3CH2CH2NH2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 357502 external link
Packaging
10, 50 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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