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38220-75-6 molecular structure
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1-(5-bromo-1-benzofuran-2-yl)ethan-1-one

ChemBase ID: 234655
Molecular Formular: C10H7BrO2
Molecular Mass: 239.06538
Monoisotopic Mass: 237.96294146
SMILES and InChIs

SMILES:
c1(oc2c(c1)cc(cc2)Br)C(=O)C
Canonical SMILES:
Brc1ccc2c(c1)cc(o2)C(=O)C
InChI:
InChI=1S/C10H7BrO2/c1-6(12)10-5-7-4-8(11)2-3-9(7)13-10/h2-5H,1H3
InChIKey:
YPIQPBGNNXXKNI-UHFFFAOYSA-N

Cite this record

CBID:234655 http://www.chembase.cn/molecule-234655.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(5-bromo-1-benzofuran-2-yl)ethan-1-one
IUPAC Traditional name
1-(5-bromo-1-benzofuran-2-yl)ethanone
Synonyms
1-(5-bromo-1-benzofuran-2-yl)ethanone
2-Acetyl-5-bromobenzo[b]furan
2-乙酰基-5-溴苯并[b]呋喃
CAS Number
38220-75-6
MDL Number
MFCD00276737
PubChem SID
164290565
PubChem CID
705670

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 705670 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.239949  H Acceptors
H Donor LogD (pH = 5.5) 2.3787706 
LogD (pH = 7.4) 2.3787704  Log P 2.3787706 
Molar Refractivity 52.8022 cm3 Polarizability 21.203524 Å3
Polar Surface Area 30.21 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
111 - 113°C expand Show data source
Hydrophobicity(logP)
3.061 expand Show data source
TSCA Listed
expand Show data source
Purity
95% expand Show data source
99% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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