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151414-47-0 molecular structure
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2,6-difluoro-4-methoxyaniline

ChemBase ID: 67361
Molecular Formular: C7H7F2NO
Molecular Mass: 159.1333864
Monoisotopic Mass: 159.04957029
SMILES and InChIs

SMILES:
Nc1c(cc(cc1F)OC)F
Canonical SMILES:
COc1cc(F)c(c(c1)F)N
InChI:
InChI=1S/C7H7F2NO/c1-11-4-2-5(8)7(10)6(9)3-4/h2-3H,10H2,1H3
InChIKey:
HQBURSNJKAITGQ-UHFFFAOYSA-N

Cite this record

CBID:67361 http://www.chembase.cn/molecule-67361.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,6-difluoro-4-methoxyaniline
IUPAC Traditional name
2,6-difluoro-4-methoxyaniline
Synonyms
2,6-Difluoro-4-methoxyaniline
2,6-Difluoro-4-methoxyaniline
4-Amino-3,5-difluoroanisole
2,6-二氟-4-甲氧苯胺
CAS Number
151414-47-0
MDL Number
MFCD04115922
PubChem SID
162033096
PubChem CID
5185763

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.02351  H Acceptors
H Donor LogD (pH = 5.5) 1.2720107 
LogD (pH = 7.4) 1.2720519  Log P 1.2720525 
Molar Refractivity 37.6544 cm3 Polarizability 13.481733 Å3
Polar Surface Area 35.25 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
38-40°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Toxic expand Show data source
European Hazard Symbols
X expand Show data source
UN Number
UN2811 expand Show data source
MSDS Link
Download expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
III expand Show data source
Risk Statements
20/21/22-36/38 expand Show data source
Safety Statements
26-36/37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H311-H302-H332-H315-H319 expand Show data source
GHS Precautionary statements
P280H-P305+P351+P338-P309-P310 expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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