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224185-19-7 molecular structure
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1-bromo-2-fluoro-4-methyl-5-nitrobenzene

ChemBase ID: 68678
Molecular Formular: C7H5BrFNO2
Molecular Mass: 234.0225032
Monoisotopic Mass: 232.94876863
SMILES and InChIs

SMILES:
c1(c(cc(c(c1)F)Br)[N+](=O)[O-])C
Canonical SMILES:
[O-][N+](=O)c1cc(Br)c(cc1C)F
InChI:
InChI=1S/C7H5BrFNO2/c1-4-2-6(9)5(8)3-7(4)10(11)12/h2-3H,1H3
InChIKey:
MTTNTJRJOFVWSY-UHFFFAOYSA-N

Cite this record

CBID:68678 http://www.chembase.cn/molecule-68678.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-bromo-2-fluoro-4-methyl-5-nitrobenzene
IUPAC Traditional name
1-bromo-2-fluoro-4-methyl-5-nitrobenzene
Synonyms
4-Bromo-5-fluoro-2-nitrotoluene
4-Bromo-5-fluoro-2-nitrotoluene
4-溴-5-氟-2-硝基甲苯
CAS Number
224185-19-7
MDL Number
MFCD04039299
PubChem SID
162034408
24882996
PubChem CID
2779365

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.338106  LogD (pH = 7.4) 3.338106 
Log P 3.338106  Molar Refractivity 45.2589 cm3
Polarizability 16.816061 Å3 Polar Surface Area 43.14 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
59-63°C 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
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36 expand Show data source
22-36/37/38 expand Show data source
Safety Statements
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
H301-H315-H319-H335 expand Show data source
H302-H319 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
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
98% expand Show data source
Linear Formula
O2NC6H2(Br)(F)CH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 638994 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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