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1036576-63-2 molecular structure
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2,4-dichloro-N-[(3-fluorophenyl)methyl]aniline

ChemBase ID: 299765
Molecular Formular: C13H10Cl2FN
Molecular Mass: 270.1296032
Monoisotopic Mass: 269.01743291
SMILES and InChIs

SMILES:
c1cc(cc(c1)F)CNc1ccc(cc1Cl)Cl
Canonical SMILES:
Clc1ccc(c(c1)Cl)NCc1cccc(c1)F
InChI:
InChI=1S/C13H10Cl2FN/c14-10-4-5-13(12(15)7-10)17-8-9-2-1-3-11(16)6-9/h1-7,17H,8H2
InChIKey:
GLEDCFXJGHWYKQ-UHFFFAOYSA-N

Cite this record

CBID:299765 http://www.chembase.cn/molecule-299765.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,4-dichloro-N-[(3-fluorophenyl)methyl]aniline
IUPAC Traditional name
2,4-dichloro-N-[(3-fluorophenyl)methyl]aniline
Synonyms
N-(2,4-Dichlorophenyl)-3-fluorobenzylamine
2,4-Dichloro-N-(3-fluorobenzyl)aniline
CAS Number
1036576-63-2
MDL Number
MFCD11118672
PubChem SID
180685296
PubChem CID
29047570

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Alfa Aesar
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Data Source Data ID
PubChem 29047570 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.592466  H Acceptors
H Donor LogD (pH = 5.5) 4.5208936 
LogD (pH = 7.4) 4.521283  Log P 4.5212884 
Molar Refractivity 70.6904 cm3 Polarizability 26.313883 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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