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3862-73-5 molecular structure
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2,3,4-trifluoroaniline

ChemBase ID: 8136
Molecular Formular: C6H4F3N
Molecular Mass: 147.0978696
Monoisotopic Mass: 147.02958379
SMILES and InChIs

SMILES:
Fc1ccc(c(c1F)F)N
Canonical SMILES:
Nc1ccc(c(c1F)F)F
InChI:
InChI=1S/C6H4F3N/c7-3-1-2-4(10)6(9)5(3)8/h1-2H,10H2
InChIKey:
WRDGNXCXTDDYBZ-UHFFFAOYSA-N

Cite this record

CBID:8136 http://www.chembase.cn/molecule-8136.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,3,4-trifluoroaniline
IUPAC Traditional name
benzenamine, 2,3,4-trifluoro-
Synonyms
2,3,4-Trifluoroaniline 99%
2,3,4-Trifluoroaniline
2,3,4-Trifluoroaniline
2,3,4-三氟苯胺
CAS Number
3862-73-5
EC Number
407-170-9
MDL Number
MFCD00011737
Beilstein Number
3245609
PubChem SID
160971443
24858366
PubChem CID
77468

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.274096  H Acceptors
H Donor LogD (pH = 5.5) 1.5724075 
LogD (pH = 7.4) 1.5724255  Log P 1.5724257 
Molar Refractivity 31.4076 cm3 Polarizability 10.80008 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)
Boiling Point
90-92°C/48mm expand Show data source
90-92°C/48mm expand Show data source
92 °C/48 mmHg(lit.) expand Show data source
92°C/48mm expand Show data source
Flash Point
154.4 °F expand Show data source
68 °C expand Show data source
68°C expand Show data source
68°C(154°F) expand Show data source
Density
1.393 expand Show data source
1.393 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.487 expand Show data source
1.4870 expand Show data source
n20/D 1.486(lit.) expand Show data source
Storage Condition
2-8°C expand Show data source
Storage Warning
Harmful/Irritant/Corrosive/Light Sensitive/Keep Cold expand Show data source
IRRITANT expand Show data source
RTECS
CY1211500 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
3082 expand Show data source
UN3082 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
9 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
21/22-38-41-48/22-51/53 expand Show data source
R:22-36/37/38 expand Show data source
Safety Statements
23-26-36/37/39-61 expand Show data source
S:25-26-36/37/39 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
GHS08 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H312-H315-H318-H373-H411 expand Show data source
H318-H315-H373-H302-H312-H227-H411 expand Show data source
GHS Precautionary statements
P210-P260-P305+P351+P338-P302+P352-P403+P235-P501A expand Show data source
P273-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 3082 9/PG 3 expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
F3C6H2NH2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 304352 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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