Home > Compound List > Compound details
7657-09-2 molecular structure
click picture or here to close

1,4-dibromo-2-(trifluoromethyl)benzene

ChemBase ID: 8718
Molecular Formular: C7H3Br2F3
Molecular Mass: 303.9019296
Monoisotopic Mass: 301.85535876
SMILES and InChIs

SMILES:
FC(F)(F)c1c(Br)ccc(c1)Br
Canonical SMILES:
Brc1ccc(c(c1)C(F)(F)F)Br
InChI:
InChI=1S/C7H3Br2F3/c8-4-1-2-6(9)5(3-4)7(10,11)12/h1-3H
InChIKey:
VWKFJAOCLPPQGR-UHFFFAOYSA-N

Cite this record

CBID:8718 http://www.chembase.cn/molecule-8718.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,4-dibromo-2-(trifluoromethyl)benzene
IUPAC Traditional name
1,4-dibromo-2-(trifluoromethyl)benzene
Synonyms
2,5-Dibromobenzotrifluoride
2,5-Dibromobenzotrifluoride 98%
2,5-Dibromobenzotrifluoride
1,4-Dibromo-2-(trifluoromethyl)benzene
1,4-Dibromo-2-(trifluoromethyl)benzene
2,5-二溴三氟甲苯
CAS Number
7657-09-2
EC Number
231-620-1
MDL Number
MFCD00013554
Beilstein Number
2261093
PubChem SID
160972025
24878452
PubChem CID
82108

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.3885994  LogD (pH = 7.4) 4.3885994 
Log P 4.3885994  Molar Refractivity 47.2773 cm3
Polarizability 17.905506 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)
Melting Point
46-48°C expand Show data source
47-49°C expand Show data source
47-51°C expand Show data source
49-51 °C(lit.) expand Show data source
Boiling Point
210°C expand Show data source
Flash Point
>100°C(212°F) expand Show data source
>110 °C expand Show data source
>230 °F expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) 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
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P280G-P305+P351+P338 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Linear Formula
C6H3(Br)2CF3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 540277 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle