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118754-53-3 molecular structure
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2-bromo-1,3-dichloro-5-(trifluoromethyl)benzene

ChemBase ID: 94180
Molecular Formular: C7H2BrCl2F3
Molecular Mass: 293.8959896
Monoisotopic Mass: 291.86690208
SMILES and InChIs

SMILES:
Clc1c(c(cc(c1)C(F)(F)F)Cl)Br
Canonical SMILES:
Brc1c(Cl)cc(cc1Cl)C(F)(F)F
InChI:
InChI=1S/C7H2BrCl2F3/c8-6-4(9)1-3(2-5(6)10)7(11,12)13/h1-2H
InChIKey:
IQHSSYROJYPFDV-UHFFFAOYSA-N

Cite this record

CBID:94180 http://www.chembase.cn/molecule-94180.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-1,3-dichloro-5-(trifluoromethyl)benzene
IUPAC Traditional name
2-bromo-1,3-dichloro-5-(trifluoromethyl)benzene
Synonyms
2-Bromo-1,3-dichloro-5-(trifluoromethyl)benzene
4-Bromo-3,5-dichlorobenzotrifluoride 97%
4-Bromo-3,5-dichlorobenzotrifluoride
4-溴-3,5-二氯三氟甲苯
CAS Number
118754-53-3
MDL Number
MFCD00221020
PubChem SID
24884137
162080835
PubChem CID
1268256

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1268256 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.827936  LogD (pH = 7.4) 4.827936 
Log P 4.827936  Molar Refractivity 49.2641 cm3
Polarizability 18.725763 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
91-92 °C/10 mmHg expand Show data source
91-92°C/10mm expand Show data source
91-92°C/10mm expand Show data source
Flash Point
>110 °C expand Show data source
>110°C expand Show data source
>110°C(230°F) expand Show data source
>230 °F expand Show data source
Density
1.833 expand Show data source
1.833 g/mL at 25 °C expand Show data source
Refractive Index
1.5200 expand Show data source
n20/D 1.520 expand Show data source
Storage Warning
Harmful/Irritant/Light Sensitive expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22 expand Show data source
22-36/37/38 expand Show data source
Safety Statements
26-36/37 expand Show data source
TSCA Listed
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
H301-H315-H319-H335 expand Show data source
H302-H319-H413 expand Show data source
GHS Precautionary statements
P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A expand Show data source
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
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C7H2BrCl2F3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 655996 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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