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161942-89-8 molecular structure
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2-(4-bromothiophen-2-yl)acetic acid

ChemBase ID: 22426
Molecular Formular: C6H5BrO2S
Molecular Mass: 221.0717
Monoisotopic Mass: 219.9193624
SMILES and InChIs

SMILES:
c1(cc(sc1)CC(=O)O)Br
Canonical SMILES:
OC(=O)Cc1cc(cs1)Br
InChI:
InChI=1S/C6H5BrO2S/c7-4-1-5(10-3-4)2-6(8)9/h1,3H,2H2,(H,8,9)
InChIKey:
RQLBAXZWESSFHI-UHFFFAOYSA-N

Cite this record

CBID:22426 http://www.chembase.cn/molecule-22426.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-bromothiophen-2-yl)acetic acid
IUPAC Traditional name
(4-bromothiophen-2-yl)acetic acid
Synonyms
4-Bromo-2-(carboxymethyl)thiophene
(4-Bromothien-2-yl)acetic acid
4-Bromothiophene-2-acetic acid
4-Bromothiophene-2-acetic acid
CAS Number
161942-89-8
MDL Number
MFCD09839310
PubChem SID
160985733
PubChem CID
21260730

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 21260730 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3374436  H Acceptors
H Donor LogD (pH = 5.5) 0.1453637 
LogD (pH = 7.4) -1.1252687  Log P 2.292628 
Molar Refractivity 41.8783 cm3 Polarizability 16.291588 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
87-92 °C expand Show data source
87-92°C expand Show data source
Storage Warning
Harmful/Irritant/Keep Cold expand Show data source
IRRITANT expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
26 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C6H5BrO2S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 734772 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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