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93071-75-1 molecular structure
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[3-(trifluoromethoxy)phenyl]methanamine

ChemBase ID: 9165
Molecular Formular: C8H8F3NO
Molecular Mass: 191.1504296
Monoisotopic Mass: 191.05579854
SMILES and InChIs

SMILES:
c1cc(cc(c1)CN)OC(F)(F)F
Canonical SMILES:
NCc1cccc(c1)OC(F)(F)F
InChI:
InChI=1S/C8H8F3NO/c9-8(10,11)13-7-3-1-2-6(4-7)5-12/h1-4H,5,12H2
InChIKey:
TUPUHSXMDIWJQT-UHFFFAOYSA-N

Cite this record

CBID:9165 http://www.chembase.cn/molecule-9165.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[3-(trifluoromethoxy)phenyl]methanamine
IUPAC Traditional name
[3-(trifluoromethoxy)phenyl]methanamine
Synonyms
3-(Trifluoromethoxy)benzylamine
m-Trifluoromethoxybenzyl amine
3-(Trifluoromethoxy)benzylamine 97%
3-(Trifluoromethoxy)benzylamine
3-(三氟甲氧基)苯甲胺
CAS Number
93071-75-1
MDL Number
MFCD00061267
Beilstein Number
8763246
PubChem SID
160972472
PubChem CID
145264

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.44452626  LogD (pH = 7.4) 0.58789283 
Log P 2.5301259  Molar Refractivity 37.6017 cm3
Polarizability 15.573867 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
1.4525 expand Show data source
Storage Warning
Air Sensitive expand Show data source
CORROSIVE expand Show data source
Corrosive/Air Sensitive/Store under Argon 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
20-23-26-36/37/39-45 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
96% expand Show data source
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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