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67805-67-8 molecular structure
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8-bromo-1,2-dihydroquinolin-2-one

ChemBase ID: 92232
Molecular Formular: C9H6BrNO
Molecular Mass: 224.05404
Monoisotopic Mass: 222.96327582
SMILES and InChIs

SMILES:
[nH]1c2c(cccc2ccc1=O)Br
Canonical SMILES:
O=c1ccc2c([nH]1)c(Br)ccc2
InChI:
InChI=1S/C9H6BrNO/c10-7-3-1-2-6-4-5-8(12)11-9(6)7/h1-5H,(H,11,12)
InChIKey:
HGJBIJWBYATVQY-UHFFFAOYSA-N

Cite this record

CBID:92232 http://www.chembase.cn/molecule-92232.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
8-bromo-1,2-dihydroquinolin-2-one
IUPAC Traditional name
8-bromo-1H-quinolin-2-one
Synonyms
8-bromo-1,2-dihydroquinolin-2-one
8-Bromo-1,2-dihydro-2-oxoquinoline
8-Bromoquinolin-2(1H)-one
CAS Number
67805-67-8
MDL Number
MFCD08741409
PubChem SID
162078930
PubChem CID
10933094

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10933094 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.835272  H Acceptors
H Donor LogD (pH = 5.5) 2.365895 
LogD (pH = 7.4) 2.3658934  Log P 2.365895 
Molar Refractivity 52.902 cm3 Polarizability 18.968332 Å3
Polar Surface Area 29.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
185-186°C expand Show data source
Storage Warning
Harmful/Irritant/Light Sensitive expand Show data source
Purity
>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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