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5635-67-6 molecular structure
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[(3,4-dichlorophenyl)methyl](methyl)amine

ChemBase ID: 66354
Molecular Formular: C8H9Cl2N
Molecular Mass: 190.06976
Monoisotopic Mass: 189.01120465
SMILES and InChIs

SMILES:
N(C)Cc1cc(c(cc1)Cl)Cl
Canonical SMILES:
CNCc1ccc(c(c1)Cl)Cl
InChI:
InChI=1S/C8H9Cl2N/c1-11-5-6-2-3-7(9)8(10)4-6/h2-4,11H,5H2,1H3
InChIKey:
XOEHPEYVNJXYEN-UHFFFAOYSA-N

Cite this record

CBID:66354 http://www.chembase.cn/molecule-66354.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(3,4-dichlorophenyl)methyl](methyl)amine
IUPAC Traditional name
[(3,4-dichlorophenyl)methyl](methyl)amine
Synonyms
N-(3,4-dichlorobenzyl)-N-methylamine
(3,4-Dichlorobenzyl)methylamine
CAS Number
5635-67-6
MDL Number
MFCD00013624
PubChem SID
162032092
PubChem CID
485436

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.41240767  LogD (pH = 7.4) 0.77842414 
Log P 2.739684  Molar Refractivity 48.9156 cm3
Polarizability 19.299627 Å3 Polar Surface Area 12.03 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.816 expand Show data source
Storage Warning
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
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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