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Molecule
ID:69924
Structure
Similarity
Functional Group
Text
General Information
Structure
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Molecular Formula
C₁₀H₈OS
Molecular Mass
176.23492
Exact Mass
176.02958588
Charge
0
InChI
InChI=1S/C10H8OS/c1-7(11)10-6-8-4-2-3-5-9(8)12-10/h2-6H,1H3
InChIKey
SGSGCQGCVKWRNM-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1cc2c(s1)cccc2
Isomeric Smiles
c1(cc2c(s1)cccc2)C(=O)C
Calculated Properties
JChem
Acid pKa
14.835729
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.5393577
LogD (pH = 7.4)
2.5393574
Log P
2.5393577
Molar Refractivity
49.585
Polarizability
20.262154
Polar Surface Area
17.07
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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General Information
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IUPAC name
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From Data Sources
Bioactivity
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PubChem BioAssay
Data Source
Commercial Catalog
Apollo Scientific
OR10146
Sigma Aldrich
683477
TRC
A170325
Matrix Scientific
075438
Alfa Aesar
B21173
Bide Pharmatech
BD12775
Academic Data
PubChem
89805
Names and Identifiers
IUPAC name
1-(1-benzothiophen-2-yl)ethan-1-one
Synonyms
2-Acetylbenzothiophene
2-Acetylbenzothiophene
2-乙酰基苯并噻吩
1-Benzo[b]thiophen-2-yl-ethanone
2-乙酰基苯并[b]噻吩
Benzo[b]thien-2-yl Methyl Ketone
1-Benzo[b]thien-2-yl-ethanone
1-(Benzo[b]thiophen-2-yl)ethan-1-one
2-Acetylbenzo[b]thiophene
2-乙酰基苯并[b]噻吩
2-Acetylthianaphthene
2-Acetylbenzo[b]thiophene
IUPAC Traditional name
1-(1-benzothiophen-2-yl)ethanone
Registration numbers
MDL Number
MFCD00090217
CAS Number
22720-75-8
EC Number
245-177-7
PubChem SID
24885767
162035649
PubChem CID
89805
Properties
Safety Information
Storage Warning
IRRITANT
Source
MSDS Link
Download link
Source
Download link
Source
Download link
Source
TSCA Listed
false
Source
否
Source
GHS Signal Word
Warning
Source
European Hazard Symbols
Harmful (Xn)
Source
GHS Hazard statements
H302
Source
GHS Pictograms
Acute toxicity (oral, dermal, inhalation), category 4
Skin irritation, category 2
Eye irritation, category 2
Skin sensitisation, category 1
Specific Target Organ Toxicity – Single exposure, category 3
Source
Risk Statements
22
Source
German water hazard class
3
Source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves
Source
Storage Condition
Refrigerator
Source
Product Information
Purity
95+%
Source
97%
Source
98%
Source
Empirical Formula (Hill Notation)
C10H8OS
Source
Certificate of Analysis
Download link
Source
Physical Property
Melting Point
86-90 °C
Source
79-83°C
Source
86-88°C
Source
Solubility
Chloroform
Source
Apperance
Brown Solid
Source
Molecule Details
Sigma Aldrich
683477
Application
Starter in benzothiophene chemistry.1
Packaging
1, 5 g in glass bottle
TRC
A170325
A novel anti-osteoporosis agent, by enhansing expression of the BMP-2 gene.
References
PubChem Literature
From Data Sources
•
Horiguchi, Y., et al.: Chem. Pharm. Bull., 52, 214 (2004)
•
Joshi, E., et al.: Chem. Res. Toxicol., 17, 137 (2004)
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Liu, Z., et al.: Bioorg. Med. Chem. Lett., 19, 4167 (2004)
Bioactivity
PubChem BioAssay
Registration numbers
•
MDL Number
•
CAS Number
•
EC Number
•
PubChem SID
•
PubChem CID
Harmful (Xn)