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1123171-91-4 molecular structure
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methyl 4-amino-3-bromo-5-fluorobenzoate

ChemBase ID: 54727
Molecular Formular: C8H7BrFNO2
Molecular Mass: 248.0490832
Monoisotopic Mass: 246.96441869
SMILES and InChIs

SMILES:
c1(c(cc(C(=O)OC)cc1F)Br)N
Canonical SMILES:
COC(=O)c1cc(F)c(c(c1)Br)N
InChI:
InChI=1S/C8H7BrFNO2/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h2-3H,11H2,1H3
InChIKey:
RDASOBRMXWNFNB-UHFFFAOYSA-N

Cite this record

CBID:54727 http://www.chembase.cn/molecule-54727.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-amino-3-bromo-5-fluorobenzoate
IUPAC Traditional name
methyl 4-amino-3-bromo-5-fluorobenzoate
Synonyms
Methyl 4-amino-3-bromo-5-fluorobenzoate
2-Bromo-6-fluoro-4-(methoxycarbonyl)aniline
Methyl 4-amino-3-bromo-5-fluorobenzoate 95+%
CAS Number
1123171-91-4
MDL Number
MFCD11846084
PubChem SID
162059490
PubChem CID
45791329

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 45791329 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.959038  H Acceptors
H Donor LogD (pH = 5.5) 2.0592496 
LogD (pH = 7.4) 2.0592513  Log P 2.0592513 
Molar Refractivity 50.6229 cm3 Polarizability 18.67548 Å3
Polar Surface Area 52.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
101 - 102 °C expand Show data source
101-102°C expand Show data source
Storage Warning
Harmful/Light Sensitive expand Show data source
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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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