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57728-66-2 molecular structure
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3-bromo-N-(2-hydroxyethyl)benzamide

ChemBase ID: 75755
Molecular Formular: C9H10BrNO2
Molecular Mass: 244.0852
Monoisotopic Mass: 242.98949057
SMILES and InChIs

SMILES:
O=C(c1cc(ccc1)Br)NCCO
Canonical SMILES:
OCCNC(=O)c1cccc(c1)Br
InChI:
InChI=1S/C9H10BrNO2/c10-8-3-1-2-7(6-8)9(13)11-4-5-12/h1-3,6,12H,4-5H2,(H,11,13)
InChIKey:
UEGSPYYXSPOOET-UHFFFAOYSA-N

Cite this record

CBID:75755 http://www.chembase.cn/molecule-75755.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-bromo-N-(2-hydroxyethyl)benzamide
IUPAC Traditional name
3-bromo-N-(2-hydroxyethyl)benzamide
Synonyms
3-Bromo-N-(2-hydroxyethyl)benzamide
CAS Number
57728-66-2
MDL Number
MFCD01249209
PubChem SID
162040673
PubChem CID
3692104

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR11911 external link Add to cart Please log in.
Data Source Data ID
PubChem 3692104 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.587496  H Acceptors
H Donor LogD (pH = 5.5) 1.1262126 
LogD (pH = 7.4) 1.1262127  Log P 1.1262128 
Molar Refractivity 53.9482 cm3 Polarizability 20.363417 Å3
Polar Surface Area 49.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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