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445-02-3 molecular structure
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4-bromo-2-(trifluoromethyl)aniline

ChemBase ID: 6795
Molecular Formular: C7H5BrF3N
Molecular Mass: 240.0205096
Monoisotopic Mass: 238.95574583
SMILES and InChIs

SMILES:
FC(F)(F)c1c(N)ccc(c1)Br
Canonical SMILES:
Brc1ccc(c(c1)C(F)(F)F)N
InChI:
InChI=1S/C7H5BrF3N/c8-4-1-2-6(12)5(3-4)7(9,10)11/h1-3H,12H2
InChIKey:
PHXGKHTWEOPCEW-UHFFFAOYSA-N

Cite this record

CBID:6795 http://www.chembase.cn/molecule-6795.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-2-(trifluoromethyl)aniline
IUPAC Traditional name
4-bromo-2-(trifluoromethyl)aniline
Synonyms
4-Bromo-2-(trifluoromethyl)aniline
2-Amino-5-bromobenzotrifluoride 98%
2-Amino-5-bromobenzotrifluoride
4-Bromo-2-(trifluoromethyl)aniline
4-bromo-2-(trifluoromethyl)aniline
2-Amino-5-bromobenzotrifluoride
4-溴-2-(三氟甲基)苯胺
CAS Number
445-02-3
EC Number
207-150-8
MDL Number
MFCD00064393
Beilstein Number
2211504
PubChem SID
160970102
24857922
PubChem CID
67960

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.7908268  LogD (pH = 7.4) 2.7909198 
Log P 2.790921  Molar Refractivity 44.3549 cm3
Polarizability 15.835133 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
84-85°C/5mm expand Show data source
84-85°C/5mm expand Show data source
84-86 °C/5 mmHg(lit.) expand Show data source
84-86°C/5mm expand Show data source
Flash Point
107 °C expand Show data source
107°C expand Show data source
107°C(224°F) expand Show data source
224.6 °F expand Show data source
Density
1.71 expand Show data source
1.71 g/mL at 25 °C(lit.) expand Show data source
1.710 expand Show data source
Refractive Index
1.532 expand Show data source
1.5320 expand Show data source
n20/D 1.532(lit.) expand Show data source
Hydrophobicity(logP)
3.155 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
UN2810 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
20/21/22-36/37/38 expand Show data source
20/21/22-36/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-36/37 expand Show data source
TSCA Listed
true 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
H302-H312-H315-H319-H332-H335 expand Show data source
H311-H302-H332-H315-H319 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
P280H-P305+P351+P338-P302+P352-P309-P310 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
Purity
95% expand Show data source
97% expand Show data source
98% expand Show data source
Linear Formula
BrC6H3(CF3)NH2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 297704 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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