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4653-11-6 molecular structure
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4-(thiophen-2-yl)butanoic acid

ChemBase ID: 2172
Molecular Formular: C8H10O2S
Molecular Mass: 170.2288
Monoisotopic Mass: 170.04015056
SMILES and InChIs

SMILES:
s1c(ccc1)CCCC(=O)O
Canonical SMILES:
OC(=O)CCCc1cccs1
InChI:
InChI=1S/C8H10O2S/c9-8(10)5-1-3-7-4-2-6-11-7/h2,4,6H,1,3,5H2,(H,9,10)
InChIKey:
VYTXLSQVYGNWLV-UHFFFAOYSA-N

Cite this record

CBID:2172 http://www.chembase.cn/molecule-2172.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(thiophen-2-yl)butanoic acid
IUPAC Traditional name
4-(2-thienyl)butyric acid
@4-(2-thienyl)butyric acid
Synonyms
2-Thiophenebutyric acid
4-(2-Thienyl)butyric acid
4-(2-Thienyl)Butyric Acid
4-(Thiophen-2-yl)butanoic acid
2-噻吩丁酸
4-(2-噻吩基)丁酸
4-(2-噻吩)丁酸
CAS Number
4653-11-6
EC Number
225-090-0
MDL Number
MFCD00005463
Beilstein Number
127982
PubChem SID
160965626
46508503
24900075
PubChem CID
78386

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 4.940346  H Acceptors
H Donor LogD (pH = 5.5) 1.7480952 
LogD (pH = 7.4) -0.012655819  Log P 2.4130127 
Molar Refractivity 43.6115 cm3 Polarizability 16.891361 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P 2.5  LOG S -2.65 
Solubility (Water) 3.80e-01 g/l 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
122°C/0.3mm expand Show data source
122°C/0.3mm expand Show data source
Flash Point
>110°C(230°F) expand Show data source
113 °C expand Show data source
235.4 °F expand Show data source
Density
1.169 expand Show data source
1.169 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.5320 expand Show data source
n20/D 1.532(lit.) 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
36/38 expand Show data source
Safety Statements
23-26-37 expand Show data source
26-37/39 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 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P280-P305+P351+P338-P302+P352-P321-P362-P332+P313 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
98% expand Show data source
Empirical Formula (Hill Notation)
C8H10O2S expand Show data source

DETAILS

DETAILS

DrugBank DrugBank Sigma Aldrich Sigma Aldrich
DrugBank - DB02434 external link
Drug information: experimental
Sigma Aldrich - T27804 external link
Packaging
2.5, 10 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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