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886502-00-7 molecular structure
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(3,5-difluoro-2-methoxyphenyl)methanamine

ChemBase ID: 296237
Molecular Formular: C8H9F2NO
Molecular Mass: 173.1599664
Monoisotopic Mass: 173.06522035
SMILES and InChIs

SMILES:
COc1c(cc(cc1F)F)CN
Canonical SMILES:
NCc1cc(F)cc(c1OC)F
InChI:
InChI=1S/C8H9F2NO/c1-12-8-5(4-11)2-6(9)3-7(8)10/h2-3H,4,11H2,1H3
InChIKey:
PHBIWWNJQFWDJK-UHFFFAOYSA-N

Cite this record

CBID:296237 http://www.chembase.cn/molecule-296237.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3,5-difluoro-2-methoxyphenyl)methanamine
IUPAC Traditional name
(3,5-difluoro-2-methoxyphenyl)methanamine
Synonyms
3,5-Difluoro-2-methoxybenzylamine
3,5-二氟-2-甲氧基苄胺
CAS Number
886502-00-7
MDL Number
MFCD06660178
PubChem SID
180681768
PubChem CID
17750765

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
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Data Source Data ID
PubChem 17750765 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.557987  LogD (pH = 7.4) -0.03523683 
Log P 1.2267469  Molar Refractivity 41.4274 cm3
Polarizability 15.63426 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)
Refractive Index
1.4930 expand Show data source
Storage Warning
Air Sensitive expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
UN2735 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
III expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Hazard statements
H314-H318 expand Show data source
GHS Precautionary statements
P280-P305+P351+P338-P309-P310 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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