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109919-26-8 molecular structure
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2-bromo-6-chloro-4-(trifluoromethyl)aniline

ChemBase ID: 6808
Molecular Formular: C7H4BrClF3N
Molecular Mass: 274.4655696
Monoisotopic Mass: 272.91677347
SMILES and InChIs

SMILES:
C(c1cc(c(c(c1)Cl)N)Br)(F)(F)F
Canonical SMILES:
Clc1cc(cc(c1N)Br)C(F)(F)F
InChI:
InChI=1S/C7H4BrClF3N/c8-4-1-3(7(10,11)12)2-5(9)6(4)13/h1-2H,13H2
InChIKey:
OVJCOPVKCCJSFE-UHFFFAOYSA-N

Cite this record

CBID:6808 http://www.chembase.cn/molecule-6808.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-6-chloro-4-(trifluoromethyl)aniline
IUPAC Traditional name
2-bromo-6-chloro-4-(trifluoromethyl)aniline
Synonyms
2-Bromo-6-chloro-4-(trifluoromethyl)aniline
2-Bromo-6-chloro-4-(trifluoromethyl)aniline
2-Bromo-6-chloro-4-(trifluoromethyl)aniline
4-Amino-3-bromo-5-chlorobenzotrifluoride 98%
4-Amino-3-bromo-5-chlorobenzotrifluoride
2-溴-6-氯-4-(三氟甲基)苯胺
2-溴-6-4-(三氟甲基)苯胺
CAS Number
109919-26-8
EC Number
000-000-0
MDL Number
MFCD00042180
PubChem SID
24878621
160970115
PubChem CID
737196

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.381683  H Acceptors
H Donor LogD (pH = 5.5) 3.3949418 
LogD (pH = 7.4) 3.3949654  Log P 3.3949656 
Molar Refractivity 49.1597 cm3 Polarizability 17.861525 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
27-30 °C(lit.) expand Show data source
27-30°C expand Show data source
29-32°C expand Show data source
29-32°C expand Show data source
Boiling Point
71-72°C/0.25mm expand Show data source
72°C/0.2mm expand Show data source
Flash Point
>110°C(230°F) expand Show data source
110 °C expand Show data source
110°C expand Show data source
230 °F expand Show data source
Refractive Index
1.5360 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
X expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
UN2811 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
III expand Show data source
Risk Statements
20/21/22-36/38 expand Show data source
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-36/37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H311-H302-H332-H315-H319 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P280H-P305+P351+P338-P302+P352-P309-P310 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Linear Formula
CF3C6H2(Br)(Cl)NH2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 542652 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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