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303111-31-1 molecular structure
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5-bromo-2-methoxybenzamide

ChemBase ID: 57320
Molecular Formular: C8H8BrNO2
Molecular Mass: 230.05862
Monoisotopic Mass: 228.9738405
SMILES and InChIs

SMILES:
c1(C(=O)N)c(ccc(c1)Br)OC
Canonical SMILES:
COc1ccc(cc1C(=O)N)Br
InChI:
InChI=1S/C8H8BrNO2/c1-12-7-3-2-5(9)4-6(7)8(10)11/h2-4H,1H3,(H2,10,11)
InChIKey:
VWRKGVNZHGRWSV-UHFFFAOYSA-N

Cite this record

CBID:57320 http://www.chembase.cn/molecule-57320.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-2-methoxybenzamide
IUPAC Traditional name
5-bromo-2-methoxybenzamide
Synonyms
5-Bromo-2-methoxybenzamide
CAS Number
303111-31-1
MDL Number
MFCD08105424
PubChem SID
162062083
PubChem CID
17094957

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 17094957 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.35408  H Acceptors
H Donor LogD (pH = 5.5) 1.4349674 
LogD (pH = 7.4) 1.4349679  Log P 1.4349675 
Molar Refractivity 49.2224 cm3 Polarizability 18.61274 Å3
Polar Surface Area 52.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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