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1036555-59-5 molecular structure
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3,4-dichloro-N-[(3-fluorophenyl)methyl]aniline

ChemBase ID: 299463
Molecular Formular: C13H10Cl2FN
Molecular Mass: 270.1296032
Monoisotopic Mass: 269.01743291
SMILES and InChIs

SMILES:
c1cc(cc(c1)F)CNc1ccc(c(c1)Cl)Cl
Canonical SMILES:
Fc1cccc(c1)CNc1ccc(c(c1)Cl)Cl
InChI:
InChI=1S/C13H10Cl2FN/c14-12-5-4-11(7-13(12)15)17-8-9-2-1-3-10(16)6-9/h1-7,17H,8H2
InChIKey:
MYPMBGDCFOEUJI-UHFFFAOYSA-N

Cite this record

CBID:299463 http://www.chembase.cn/molecule-299463.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,4-dichloro-N-[(3-fluorophenyl)methyl]aniline
IUPAC Traditional name
3,4-dichloro-N-[(3-fluorophenyl)methyl]aniline
Synonyms
N-(3,4-Dichlorophenyl)-3-fluorobenzylamine
3,4-Dichloro-N-(3-fluorobenzyl)aniline
CAS Number
1036555-59-5
MDL Number
MFCD11116346
PubChem SID
180684994
PubChem CID
28540900

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 28540900 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.518995  LogD (pH = 7.4) 4.5212593 
Log P 4.5212884  Molar Refractivity 70.6904 cm3
Polarizability 26.33803 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
27-36-60 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-P501 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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