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3048-01-9 molecular structure
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[2-(trifluoromethyl)phenyl]methanamine

ChemBase ID: 9230
Molecular Formular: C8H8F3N
Molecular Mass: 175.1510296
Monoisotopic Mass: 175.06088392
SMILES and InChIs

SMILES:
c1(c(cccc1)CN)C(F)(F)F
Canonical SMILES:
NCc1ccccc1C(F)(F)F
InChI:
InChI=1S/C8H8F3N/c9-8(10,11)7-4-2-1-3-6(7)5-12/h1-4H,5,12H2
InChIKey:
ZSKQIFWUTUZAGF-UHFFFAOYSA-N

Cite this record

CBID:9230 http://www.chembase.cn/molecule-9230.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[2-(trifluoromethyl)phenyl]methanamine
IUPAC Traditional name
[2-(trifluoromethyl)phenyl]methanamine
Synonyms
2-(Trifluoromethyl)benzylamine
2-(Aminomethyl)benzotrifluoride
2-(Trifluoromethyl)benzylamine 98%
2-(Trifluoromethyl)benzylamine
o-Trifluoromethylbenzyl amine
[2-(trifluoromethyl)phenyl]methanamine
2-(氨基甲基)三氟甲苯
2-(三氟甲基)苄胺
CAS Number
3048-01-9
EC Number
221-258-2
MDL Number
MFCD00010297
Beilstein Number
1103424
PubChem SID
24855976
160972537
PubChem CID
76447

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.976868  LogD (pH = 7.4) 0.1665277 
Log P 1.9768628  Molar Refractivity 40.5051 cm3
Polarizability 14.789759 Å3 Polar Surface Area 26.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
200 - 202°C expand Show data source
Boiling Point
108-110°C/64mm expand Show data source
108-110°C/64mm expand Show data source
Flash Point
156.2 °F expand Show data source
69 °C expand Show data source
69°C expand Show data source
69°C(156°F) expand Show data source
Density
1.249 expand Show data source
1.249 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.471 expand Show data source
1.4710 expand Show data source
n20/D 1.471(lit.) expand Show data source
Hydrophobicity(logP)
1.977 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
2735 expand Show data source
UN2735 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
22-34-52/53 expand Show data source
34 expand Show data source
Safety Statements
20-23-26-36/37/39-45 expand Show data source
26-36/37/39-45-61 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H314 expand Show data source
H314-H318-H227 expand Show data source
GHS Precautionary statements
P210-P260-P303+P361+P353-P305+P351+P338-P405-P501A expand Show data source
P280-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 2735 8/PG 3 expand Show data source
Purity
95% expand Show data source
97% expand Show data source
98% expand Show data source
Linear Formula
CF3C6H4CH2NH2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 263486 external link
Packaging
1, 10 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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