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230295-09-7 molecular structure
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(2,3,6-trifluorophenyl)methanamine

ChemBase ID: 8177
Molecular Formular: C7H6F3N
Molecular Mass: 161.1244496
Monoisotopic Mass: 161.04523386
SMILES and InChIs

SMILES:
c1cc(c(c(c1F)CN)F)F
Canonical SMILES:
NCc1c(F)ccc(c1F)F
InChI:
InChI=1S/C7H6F3N/c8-5-1-2-6(9)7(10)4(5)3-11/h1-2H,3,11H2
InChIKey:
ITWONDJIBWNPOK-UHFFFAOYSA-N

Cite this record

CBID:8177 http://www.chembase.cn/molecule-8177.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2,3,6-trifluorophenyl)methanamine
IUPAC Traditional name
(2,3,6-trifluorophenyl)methanamine
Synonyms
2,3,6-Trifluorobenzylamine
2,3,6-Trifluorobenzyl amine
2,3,6-Trifluorobenzylamine 98%
2,3,6-Trifluorobenzylamine
2,3,6-三氟苄胺
CAS Number
230295-09-7
EC Number
None
MDL Number
MFCD00236315
PubChem SID
160971484
PubChem CID
2777043

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.1533347  LogD (pH = 7.4) 0.4586456 
Log P 1.5271201  Molar Refractivity 35.1806 cm3
Polarizability 12.908449 Å3 Polar Surface Area 26.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Air Sensitive expand Show data source
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
UN2735 expand Show data source
MSDS Link
Download 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
20-26-36/37/39-45 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Hazard statements
H314-H318 expand Show data source
GHS Precautionary statements
P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A 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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