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1019624-43-1 molecular structure
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2-chloro-N-[(2-fluorophenyl)methyl]aniline

ChemBase ID: 299368
Molecular Formular: C13H11ClFN
Molecular Mass: 235.6845432
Monoisotopic Mass: 235.05640526
SMILES and InChIs

SMILES:
c1ccc(c(c1)CNc1ccccc1Cl)F
Canonical SMILES:
Fc1ccccc1CNc1ccccc1Cl
InChI:
InChI=1S/C13H11ClFN/c14-11-6-2-4-8-13(11)16-9-10-5-1-3-7-12(10)15/h1-8,16H,9H2
InChIKey:
FVGVXJQHOKMSMK-UHFFFAOYSA-N

Cite this record

CBID:299368 http://www.chembase.cn/molecule-299368.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-N-[(2-fluorophenyl)methyl]aniline
IUPAC Traditional name
2-chloro-N-[(2-fluorophenyl)methyl]aniline
Synonyms
2-Chloro-N-(2-fluorobenzyl)aniline
CAS Number
1019624-43-1
MDL Number
MFCD11145149
PubChem SID
180684899
PubChem CID
28466787

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
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Data Source Data ID
PubChem 28466787 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.814985  H Acceptors
H Donor LogD (pH = 5.5) 3.9166422 
LogD (pH = 7.4) 3.917236  Log P 3.9172437 
Molar Refractivity 65.8856 cm3 Polarizability 24.419788 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
X expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
26-36/37-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H301-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P301+P310-P305+P351+P338-P302+P352-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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