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931105-37-2 molecular structure
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methyl 5-bromo-2-fluoropyridine-3-carboxylate

ChemBase ID: 50750
Molecular Formular: C7H5BrFNO2
Molecular Mass: 234.0225032
Monoisotopic Mass: 232.94876863
SMILES and InChIs

SMILES:
c1(c(ncc(c1)Br)F)C(=O)OC
Canonical SMILES:
COC(=O)c1cc(Br)cnc1F
InChI:
InChI=1S/C7H5BrFNO2/c1-12-7(11)5-2-4(8)3-10-6(5)9/h2-3H,1H3
InChIKey:
QWPLSFRRQYGYTD-UHFFFAOYSA-N

Cite this record

CBID:50750 http://www.chembase.cn/molecule-50750.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 5-bromo-2-fluoropyridine-3-carboxylate
IUPAC Traditional name
methyl 5-bromo-2-fluoropyridine-3-carboxylate
Synonyms
Methyl 5-bromo-2-fluoronicotinate
CAS Number
931105-37-2
MDL Number
MFCD11617316
PubChem SID
162055513
PubChem CID
45588056

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 45588056 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.0644355  LogD (pH = 7.4) 2.0644355 
Log P 2.0644355  Molar Refractivity 44.7803 cm3
Polarizability 16.732723 Å3 Polar Surface Area 39.19 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
61 - 62 °C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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