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30955-94-3 molecular structure
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1-(5-iodothiophen-2-yl)ethan-1-one

ChemBase ID: 139502
Molecular Formular: C6H5IOS
Molecular Mass: 252.07277
Monoisotopic Mass: 251.91058378
SMILES and InChIs

SMILES:
CC(=O)c1ccc(s1)I
Canonical SMILES:
CC(=O)c1ccc(s1)I
InChI:
InChI=1S/C6H5IOS/c1-4(8)5-2-3-6(7)9-5/h2-3H,1H3
InChIKey:
XBUCSKKBSJSRLJ-UHFFFAOYSA-N

Cite this record

CBID:139502 http://www.chembase.cn/molecule-139502.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(5-iodothiophen-2-yl)ethan-1-one
IUPAC Traditional name
1-(5-iodothiophen-2-yl)ethanone
Synonyms
2-Acetyl-5-iodothiophene
2-Acetyl-5-iodothiophene
2-乙酰基-5-碘噻吩
CAS Number
30955-94-3
EC Number
000-000-0
MDL Number
MFCD02093967
PubChem SID
24881004
162233750
PubChem CID
96569

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 96569 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.834521  H Acceptors
H Donor LogD (pH = 5.5) 2.5387151 
LogD (pH = 7.4) 2.5387151  Log P 2.5387151 
Molar Refractivity 45.8731 cm3 Polarizability 18.1375 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
127-129°C expand Show data source
130-134 °C(lit.) expand Show data source
Storage Warning
Light Sensitive expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38-42/43 expand Show data source
Safety Statements
22-26-36/37-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H315-H319-H334-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338-P342 + P311 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C6H5IOS expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 579637 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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