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861226-54-2 molecular structure
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3-chloro-N-[(4-fluorophenyl)methyl]-4-methoxyaniline

ChemBase ID: 299519
Molecular Formular: C14H13ClFNO
Molecular Mass: 265.7105232
Monoisotopic Mass: 265.06696994
SMILES and InChIs

SMILES:
Clc1cc(NCc2ccc(cc2)F)ccc1OC
Canonical SMILES:
COc1ccc(cc1Cl)NCc1ccc(cc1)F
InChI:
InChI=1S/C14H13ClFNO/c1-18-14-7-6-12(8-13(14)15)17-9-10-2-4-11(16)5-3-10/h2-8,17H,9H2,1H3
InChIKey:
TWMCQESGMHDKAH-UHFFFAOYSA-N

Cite this record

CBID:299519 http://www.chembase.cn/molecule-299519.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-chloro-N-[(4-fluorophenyl)methyl]-4-methoxyaniline
IUPAC Traditional name
3-chloro-N-[(4-fluorophenyl)methyl]-4-methoxyaniline
Synonyms
N-(3-Chloro-4-methoxyphenyl)-4-fluorobenzylamine
3-Chloro-N-(4-fluorobenzyl)-4-methoxyaniline
CAS Number
861226-54-2
PubChem SID
180685050
PubChem CID
961658

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 961658 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.7155142  LogD (pH = 7.4) 3.7589889 
Log P 3.7595725  Molar Refractivity 72.3488 cm3
Polarizability 26.970343 Å3 Polar Surface Area 21.26 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
26-37-60 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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