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1219803-22-1 molecular structure
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3,4-dichloro(2,6-2H2)aniline

ChemBase ID: 167028
Molecular Formular: C6H5Cl2N
Molecular Mass: 162.0166
Monoisotopic Mass: 160.97990453
SMILES and InChIs

SMILES:
c1c(c(cc(c1)N)Cl)Cl
Canonical SMILES:
Nc1ccc(c(c1)Cl)Cl
InChI:
InChI=1S/C6H5Cl2N/c7-5-2-1-4(9)3-6(5)8/h1-3H,9H2
InChIKey:
SDYWXFYBZPNOFX-UHFFFAOYSA-N

Cite this record

CBID:167028 http://www.chembase.cn/molecule-167028.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,4-dichloro(2,6-2H2)aniline
IUPAC Traditional name
3,4-dichloro(2,6-2H2)aniline
Synonyms
3,4-Dichlorobenzenamine-d2
3,4-Dichlorophenylamine-d2
4,5-Dichloroaniline-d2
4-Amino-1,2-dichlorobenzene-d2
DCA-d2
LY 004892-d2
NSC 247-d2
m,p-Dichloroaniline-d2
3,4-Dichloroaniline-d2
CAS Number
1219803-22-1
PubChem SID
162261161
PubChem CID
71315958

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC D431803 external link Add to cart
PubChem 71315958 external link
Data Source Data ID Price
TRC
D431803 external link Add to cart Please log in.
Data Source Data ID
PubChem 71315958 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.3515804  LogD (pH = 7.4) 2.3523989 
Log P 2.3524091  Molar Refractivity 40.368 cm3
Polarizability 15.259679 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)
Solubility
Acetone expand Show data source
Chloroform expand Show data source
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Apperance
Brown Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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