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99848-43-8 molecular structure
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2-bromo-5-methoxybenzamide

ChemBase ID: 266401
Molecular Formular: C8H8BrNO2
Molecular Mass: 230.05862
Monoisotopic Mass: 228.9738405
SMILES and InChIs

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

Cite this record

CBID:266401 http://www.chembase.cn/molecule-266401.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-5-methoxybenzamide
IUPAC Traditional name
2-bromo-5-methoxybenzamide
Synonyms
2-bromo-5-methoxybenzamide
2-Bromo-5-methoxybenzamide
2-溴-5-甲氧基苯甲酰胺
CAS Number
99848-43-8
MDL Number
MFCD00208336
PubChem SID
164322311
PubChem CID
2728705

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2728705 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.827109  H Acceptors
H Donor LogD (pH = 5.5) 1.4349673 
LogD (pH = 7.4) 1.434969  Log P 1.4349675 
Molar Refractivity 49.2224 cm3 Polarizability 18.613539 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
159 - 161°C expand Show data source
159-161°C expand Show data source
Hydrophobicity(logP)
0.895 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
95% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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