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356531-50-5 molecular structure
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N-[(4-fluorophenyl)methyl]-4-methylaniline; formaldehyde

ChemBase ID: 295139
Molecular Formular: C15H16FNO
Molecular Mass: 245.2920432
Monoisotopic Mass: 245.12159236
SMILES and InChIs

SMILES:
Cc1ccc(cc1)NCc1ccc(cc1)F.C=O
Canonical SMILES:
Cc1ccc(cc1)NCc1ccc(cc1)F.O=C
InChI:
InChI=1S/C14H14FN.CH2O/c1-11-2-8-14(9-3-11)16-10-12-4-6-13(15)7-5-12;1-2/h2-9,16H,10H2,1H3;1H2
InChIKey:
IJHYQDKIZGSZIM-UHFFFAOYSA-N

Cite this record

CBID:295139 http://www.chembase.cn/molecule-295139.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(4-fluorophenyl)methyl]-4-methylaniline; formaldehyde
IUPAC Traditional name
N-[(4-fluorophenyl)methyl]-4-methylaniline; formaldehyde
Synonyms
N-(4-Ethoxyphenyl)-4-fluorobenzylamine
4-Ethoxy-N-(4-fluorobenzyl)aniline
CAS Number
356531-50-5
PubChem SID
180680670
PubChem CID
73995005

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
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Data Source Data ID
PubChem 73995005 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.79684  LogD (pH = 7.4) 3.8262324 
Log P 3.8266203  Molar Refractivity 66.122 cm3
Polarizability 24.318314 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
26-37-60 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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