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41604-19-7 molecular structure
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4-bromo-2-fluoro-1-phenylbenzene

ChemBase ID: 70554
Molecular Formular: C12H8BrF
Molecular Mass: 251.0943232
Monoisotopic Mass: 249.97934048
SMILES and InChIs

SMILES:
c1(c(cc(cc1)Br)F)c1ccccc1
Canonical SMILES:
Brc1ccc(c(c1)F)c1ccccc1
InChI:
InChI=1S/C12H8BrF/c13-10-6-7-11(12(14)8-10)9-4-2-1-3-5-9/h1-8H
InChIKey:
HTRNHWBOBYFTQF-UHFFFAOYSA-N

Cite this record

CBID:70554 http://www.chembase.cn/molecule-70554.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-2-fluoro-1-phenylbenzene
IUPAC Traditional name
4-bromo-2-fluoro-1-phenylbenzene
Synonyms
2-Fluoro-4-bromobiphenyl
4-Bromo-2-fluorobiphenyl
4'-Bromo-2'-fluorobiphenyl
4-Bromo-2-fluorobiphenyl
4-Bromo-2-fluoro-1,1'-biphenyl
4-Bromo-2-fluorobiphenyl
4-Bromo-2-fluorobiphenyl 97%
4-溴-2-氟联苯基
4-溴-2-氟联苯
CAS Number
41604-19-7
EC Number
255-453-9
MDL Number
MFCD00051716
Beilstein Number
2208913
PubChem SID
162036269
24862773
PubChem CID
521063

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.5319257  LogD (pH = 7.4) 4.5319257 
Log P 4.5319257  Molar Refractivity 59.0334 cm3
Polarizability 23.60853 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)
Solubility
Chloroform expand Show data source
Methanol expand Show data source
Apperance
White to Off-White Solid expand Show data source
Melting Point
29-31°C expand Show data source
38-41°C expand Show data source
38-41°C expand Show data source
39-41 °C(lit.) expand Show data source
Boiling Point
175°C/2mm expand Show data source
175°C/2mm 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
1.40 expand Show data source
Refractive Index
1.40 expand Show data source
Storage Condition
Refrigerator expand Show data source
Storage Warning
Harmful/Irritant/Light Sensitive expand Show data source
IRRITANT expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
3152 expand Show data source
UN3152 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
2 expand Show data source
II expand Show data source
Risk Statements
22-36/38-50/53 expand Show data source
52/53 expand Show data source
Safety Statements
26-60-61 expand Show data source
61 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H315-H319-H410 expand Show data source
H402-H412 expand Show data source
GHS Precautionary statements
P273-P305 + P351 + P338-P501 expand Show data source
P273-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
RID/ADR
UN 3152 9/PG 2 expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
98% expand Show data source
99% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
C6H5C6H3(Br)F expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 367583 external link
Packaging
10 g in glass bottle
Toronto Research Chemicals - B684405 external link
An intermediate in the preparation of non-steroidal anti-inflammatory drugs as well as other bio-active compounds.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Yamauchi, Y. et al.: Synlett, 3, 438 (2008)
  • • Wang, Z. et al.: Zhong. Xian. Ying. Yao., 23, 463 (2008)
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PATENTS

PATENTS

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INTERNET

INTERNET

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