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4653-08-1 molecular structure
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4-oxo-4-(thiophen-2-yl)butanoic acid

ChemBase ID: 12588
Molecular Formular: C8H8O3S
Molecular Mass: 184.21232
Monoisotopic Mass: 184.01941512
SMILES and InChIs

SMILES:
c1cc(sc1)C(=O)CCC(=O)O
Canonical SMILES:
OC(=O)CCC(=O)c1cccs1
InChI:
InChI=1S/C8H8O3S/c9-6(3-4-8(10)11)7-2-1-5-12-7/h1-2,5H,3-4H2,(H,10,11)
InChIKey:
ULJMYWHLMLRYSO-UHFFFAOYSA-N

Cite this record

CBID:12588 http://www.chembase.cn/molecule-12588.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-oxo-4-(thiophen-2-yl)butanoic acid
IUPAC Traditional name
4-oxo-4-(thiophen-2-yl)butanoic acid
Synonyms
4-oxo-4-(2-thienyl)butanoic acid
4-oxo-4-(thiophen-2-yl)butanoic acid
3-(2-Thenoyl)propionic acid
4-Oxo-4-thiophen-2-yl-butyric acid
4-Oxo-4-(2-thienyl)butyric acid
4-羰基-4-(2-噻吩基)丁酸
4-氧-4-(2-噻吩)丁酸
CAS Number
4653-08-1
EC Number
225-089-5
MDL Number
MFCD00022502
Beilstein Number
133870
PubChem SID
160975895
24880729
PubChem CID
78385

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.1508374  H Acceptors
H Donor LogD (pH = 5.5) -0.096681535 
LogD (pH = 7.4) -1.7976598  Log P 1.2686374 
Molar Refractivity 44.244 cm3 Polarizability 17.027687 Å3
Polar Surface Area 54.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
116-121°C expand Show data source
118-121 °C(lit.) expand Show data source
120 - 122°C expand Show data source
Hydrophobicity(logP)
1.031 expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) 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
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P280G-P305+P351+P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C8H8O3S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 574406 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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