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22921-67-1 molecular structure
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2-bromo-5-acetamidobenzoic acid

ChemBase ID: 302155
Molecular Formular: C9H8BrNO3
Molecular Mass: 258.06872
Monoisotopic Mass: 256.96875512
SMILES and InChIs

SMILES:
CC(=O)Nc1ccc(c(c1)C(=O)O)Br
Canonical SMILES:
CC(=O)Nc1ccc(c(c1)C(=O)O)Br
InChI:
InChI=1S/C9H8BrNO3/c1-5(12)11-6-2-3-8(10)7(4-6)9(13)14/h2-4H,1H3,(H,11,12)(H,13,14)
InChIKey:
JUWQEPVNDAKOQG-UHFFFAOYSA-N

Cite this record

CBID:302155 http://www.chembase.cn/molecule-302155.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-5-acetamidobenzoic acid
IUPAC Traditional name
2-bromo-5-acetamidobenzoic acid
Synonyms
5-Acetamido-2-bromobenzoic acid hydrate
5-AcetaMido-2-broMobenzoic acid
5-乙酰胺基-2-溴苯甲酸 水合物
CAS Number
22921-67-1
MDL Number
MFCD00040902
Beilstein Number
3286005

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.0946624  H Acceptors
H Donor LogD (pH = 5.5) -0.73828536 
LogD (pH = 7.4) -1.824924  Log P 1.6372917 
Molar Refractivity 55.8 cm3 Polarizability 20.54817 Å3
Polar Surface Area 66.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
186-188°C 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
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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