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62675-34-7 molecular structure
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3-{[(4-chlorophenyl)methyl]amino}propanenitrile

ChemBase ID: 297591
Molecular Formular: C10H11ClN2
Molecular Mass: 194.66074
Monoisotopic Mass: 194.06107604
SMILES and InChIs

SMILES:
c1cc(ccc1CNCCC#N)Cl
Canonical SMILES:
N#CCCNCc1ccc(cc1)Cl
InChI:
InChI=1S/C10H11ClN2/c11-10-4-2-9(3-5-10)8-13-7-1-6-12/h2-5,13H,1,7-8H2
InChIKey:
CCDBUCXBPBMKJY-UHFFFAOYSA-N

Cite this record

CBID:297591 http://www.chembase.cn/molecule-297591.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-{[(4-chlorophenyl)methyl]amino}propanenitrile
IUPAC Traditional name
3-{[(4-chlorophenyl)methyl]amino}propanenitrile
Synonyms
3-(4-Chlorobenzylamino)propionitrile
3-(4-氯苄基氨基)丙腈
CAS Number
62675-34-7
MDL Number
MFCD08060974
PubChem SID
180683122
PubChem CID
24212024

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 24212024 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.16367942  LogD (pH = 7.4) 1.675843 
Log P 1.9085842  Molar Refractivity 53.8741 cm3
Polarizability 20.918367 Å3 Polar Surface Area 35.82 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
European Hazard Symbols
X expand Show data source
UN Number
UN3276 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
III expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
Safety Statements
9-26-36/37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H331-H302-H312-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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