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129041-31-2 molecular structure
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bis[(3-chlorophenyl)methyl]amine

ChemBase ID: 296009
Molecular Formular: C14H13Cl2N
Molecular Mass: 266.16572
Monoisotopic Mass: 265.04250478
SMILES and InChIs

SMILES:
c1cc(cc(c1)Cl)CNCc1cccc(c1)Cl
Canonical SMILES:
Clc1cccc(c1)CNCc1cccc(c1)Cl
InChI:
InChI=1S/C14H13Cl2N/c15-13-5-1-3-11(7-13)9-17-10-12-4-2-6-14(16)8-12/h1-8,17H,9-10H2
InChIKey:
DNKUGPCGNWRIJJ-UHFFFAOYSA-N

Cite this record

CBID:296009 http://www.chembase.cn/molecule-296009.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
bis[(3-chlorophenyl)methyl]amine
IUPAC Traditional name
bis[(3-chlorophenyl)methyl]amine
Synonyms
Bis(3-chlorobenzyl)amine
双(3-氯苄)胺
CAS Number
129041-31-2
MDL Number
MFCD00671501
PubChem SID
180681540
PubChem CID
7020754

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 7020754 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.5091172  LogD (pH = 7.4) 3.0817075 
Log P 4.464157  Molar Refractivity 73.5282 cm3
Polarizability 28.847437 Å3 Polar Surface Area 12.03 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
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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