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89981-75-9 molecular structure
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1-(2,4-dichlorophenyl)ethan-1-amine

ChemBase ID: 26795
Molecular Formular: C8H9Cl2N
Molecular Mass: 190.06976
Monoisotopic Mass: 189.01120465
SMILES and InChIs

SMILES:
c1(c(cc(cc1)Cl)Cl)C(N)C
Canonical SMILES:
Clc1ccc(c(c1)Cl)C(N)C
InChI:
InChI=1S/C8H9Cl2N/c1-5(11)7-3-2-6(9)4-8(7)10/h2-5H,11H2,1H3
InChIKey:
OUVZHZAOWDHBOU-UHFFFAOYSA-N

Cite this record

CBID:26795 http://www.chembase.cn/molecule-26795.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2,4-dichlorophenyl)ethan-1-amine
IUPAC Traditional name
1-(2,4-dichlorophenyl)ethanamine
Synonyms
1-(2,4-Dichlorophenyl)ethanamine
1-(2,4-Dichlorophenyl)ethylamine
CAS Number
89981-75-9
MDL Number
MFCD05215236
PubChem SID
160990102
PubChem CID
2771858

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.2525599  LogD (pH = 7.4) 0.7698561 
Log P 2.7236786  Molar Refractivity 48.5598 cm3
Polarizability 19.275352 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)
Hydrophobicity(logP)
2.829 expand Show data source
Storage Warning
Corrosive expand Show data source
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
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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