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875664-36-1 molecular structure
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1-bromo-3-fluoro-2-methoxy-5-nitrobenzene

ChemBase ID: 96947
Molecular Formular: C7H5BrFNO3
Molecular Mass: 250.0219032
Monoisotopic Mass: 248.94368325
SMILES and InChIs

SMILES:
Fc1cc(cc(c1OC)Br)[N+](=O)[O-]
Canonical SMILES:
COc1c(F)cc(cc1Br)[N+](=O)[O-]
InChI:
InChI=1S/C7H5BrFNO3/c1-13-7-5(8)2-4(10(11)12)3-6(7)9/h2-3H,1H3
InChIKey:
FNJMNFQCIBHJBZ-UHFFFAOYSA-N

Cite this record

CBID:96947 http://www.chembase.cn/molecule-96947.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-bromo-3-fluoro-2-methoxy-5-nitrobenzene
IUPAC Traditional name
1-bromo-3-fluoro-2-methoxy-5-nitrobenzene
Synonyms
2-Bromo-6-fluoro-4-nitroanisole
1-Bromo-3-fluoro-2-methoxy-5-nitrobenzene
2-Bromo-6-fluoro-4-nitroanisole
3-Bromo-5-fluoro-4-methoxynitrobenzene 97%
2-溴-6-氟-4-硝基苯甲醚
CAS Number
875664-36-1
MDL Number
MFCD08062383
PubChem SID
162083591
PubChem CID
42552912

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 42552912 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.6670134  LogD (pH = 7.4) 2.6670134 
Log P 2.6670134  Molar Refractivity 46.6809 cm3
Polarizability 17.669687 Å3 Polar Surface Area 52.37 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
70-71°C expand Show data source
73-76°C expand Show data source
Storage Warning
Irritant/Keep Cold expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
99% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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