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54223-20-0 molecular structure
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1-(1,3-benzothiazol-2-yl)-2-bromoethan-1-one

ChemBase ID: 80532
Molecular Formular: C9H6BrNOS
Molecular Mass: 256.11904
Monoisotopic Mass: 254.93534682
SMILES and InChIs

SMILES:
n1c(sc2c1cccc2)C(=O)CBr
Canonical SMILES:
BrCC(=O)c1nc2c(s1)cccc2
InChI:
InChI=1S/C9H6BrNOS/c10-5-7(12)9-11-6-3-1-2-4-8(6)13-9/h1-4H,5H2
InChIKey:
AYWGYNKWZWBMSV-UHFFFAOYSA-N

Cite this record

CBID:80532 http://www.chembase.cn/molecule-80532.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(1,3-benzothiazol-2-yl)-2-bromoethan-1-one
IUPAC Traditional name
1-(1,3-benzothiazol-2-yl)-2-bromoethanone
Synonyms
1-(1,3-Benzothiazol-2-yl)-2-bromoethan-1-one
2-(Bromoacetyl)-1,3-benzothiazole
1-(1,3-benzothiazol-2-yl)-2-bromo-1-ethanone
CAS Number
54223-20-0
MDL Number
MFCD03659698
PubChem SID
162067652
PubChem CID
2776256

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2776256 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.103065  H Acceptors
H Donor LogD (pH = 5.5) 2.771502 
LogD (pH = 7.4) 2.7715023  Log P 2.7715032 
Molar Refractivity 54.7454 cm3 Polarizability 22.089931 Å3
Polar Surface Area 29.96 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
85-87°C expand Show data source
Storage Warning
Corrosive expand Show data source
Purity
90% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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