Home > Compound List > Compound details
26167-45-3 molecular structure
click picture or here to close

1-(1-benzothiophen-3-yl)-2-bromoethan-1-one

ChemBase ID: 40906
Molecular Formular: C10H7BrOS
Molecular Mass: 255.13098
Monoisotopic Mass: 253.94009784
SMILES and InChIs

SMILES:
c1(csc2c1cccc2)C(=O)CBr
Canonical SMILES:
BrCC(=O)c1csc2c1cccc2
InChI:
InChI=1S/C10H7BrOS/c11-5-9(12)8-6-13-10-4-2-1-3-7(8)10/h1-4,6H,5H2
InChIKey:
CKHWNGWAHFLCTJ-UHFFFAOYSA-N

Cite this record

CBID:40906 http://www.chembase.cn/molecule-40906.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(1-benzothiophen-3-yl)-2-bromoethan-1-one
IUPAC Traditional name
1-(1-benzothiophen-3-yl)-2-bromoethanone
Synonyms
1-(1-Benzothiophen-3-yl)-2-bromo-1-ethanone
1-(Benzo[b]thiophen-3-yl)-2-bromoethan-1-one
3-(Bromoacetyl)benzo[b]thiophene 97%
1-benzo[b]thiophen-3-yl-2-bromoethan-1-one
1-(1-benzothiophen-3-yl)-2-bromoethan-1-one
1-(Benzo[b]thiophen-3-yl)-2-bromoethanone
CAS Number
26167-45-3
MDL Number
MFCD00176410
PubChem SID
162045669
PubChem CID
2776341

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.812214  H Acceptors
H Donor LogD (pH = 5.5) 3.1297572 
LogD (pH = 7.4) 3.1297572  Log P 3.1297572 
Molar Refractivity 57.5376 cm3 Polarizability 22.890182 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
140.4-140.9°C expand Show data source
142 - 144 °C expand Show data source
142-144°C expand Show data source
Hydrophobicity(logP)
2.994 expand Show data source
Storage Condition
Store under N2 at 4°C expand Show data source
Storage Warning
Corrosive expand Show data source
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
95% expand Show data source
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle