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72725-98-5 molecular structure
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3-chloro-2,6-dimethylaniline hydrochloride

ChemBase ID: 295756
Molecular Formular: C8H11Cl2N
Molecular Mass: 192.08564
Monoisotopic Mass: 191.02685472
SMILES and InChIs

SMILES:
Cc1ccc(c(c1N)C)Cl.Cl
Canonical SMILES:
Clc1ccc(c(c1C)N)C.Cl
InChI:
InChI=1S/C8H10ClN.ClH/c1-5-3-4-7(9)6(2)8(5)10;/h3-4H,10H2,1-2H3;1H
InChIKey:
WNBACZJGRRMILU-UHFFFAOYSA-N

Cite this record

CBID:295756 http://www.chembase.cn/molecule-295756.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-chloro-2,6-dimethylaniline hydrochloride
IUPAC Traditional name
3-chloro-2,6-dimethylaniline hydrochloride
Synonyms
3-Chloro-2,6-xylidine hydrochloride
3-Chloro-2,6-dimethylaniline hydrochloride
3-氯-2,6-二甲基苯胺 盐酸
CAS Number
72725-98-5
MDL Number
MFCD02683075
PubChem SID
180681287
PubChem CID
12448951

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 12448951 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.7722592  LogD (pH = 7.4) 2.77517 
Log P 2.7752073  Molar Refractivity 45.6456 cm3
Polarizability 16.853458 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)
Melting Point
ca 240°C dec. expand Show data source
Storage Warning
Hygroscopic expand Show data source
European Hazard Symbols
X expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
26-36/37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H301-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A expand Show data source
Purity
99% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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