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1124-65-8 molecular structure
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(2E)-3-(thiophen-2-yl)prop-2-enoic acid

ChemBase ID: 52547
Molecular Formular: C7H6O2S
Molecular Mass: 154.18634
Monoisotopic Mass: 154.00885043
SMILES and InChIs

SMILES:
C(=O)(/C=C/c1cccs1)O
Canonical SMILES:
OC(=O)/C=C/c1cccs1
InChI:
InChI=1S/C7H6O2S/c8-7(9)4-3-6-2-1-5-10-6/h1-5H,(H,8,9)/b4-3+
InChIKey:
KKMZQOIASVGJQE-ONEGZZNKSA-N

Cite this record

CBID:52547 http://www.chembase.cn/molecule-52547.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-3-(thiophen-2-yl)prop-2-enoic acid
3-(thiophen-2-yl)prop-2-enoic acid
IUPAC Traditional name
(2E)-3-(thiophen-2-yl)prop-2-enoic acid
3-(thiophen-2-yl)prop-2-enoic acid
Synonyms
Thiophene-2-acrylic acid
3-(2-Thienyl)acrylic acid, predominantly trans
(2E)-3-(2-thienyl)acrylic acid
3-(2-Thienyl)acrylic acid
3-(Thien-2-yl)acrylic acid 98%
2-Thiopheneacrylic acid
3-(2-Thienyl)acrylic acid
3-(Thiophen-2-yl)acrylic acid
3-Thiophen-2-yl-acrylic acid
3-(2-噻吩基)丙烯酸, 主体成分为反式
2-噻吩丙烯酸
3-(2-噻吩基)丙烯酸
CAS Number
1124-65-8
15690-25-2
EC Number
214-402-0
MDL Number
MFCD00005455
Beilstein Number
112053
PubChem SID
162057310
24847968
PubChem CID
735981

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 4.078488  H Acceptors
H Donor LogD (pH = 5.5) 0.6146796 
LogD (pH = 7.4) -1.0633694  Log P 2.0489676 
Molar Refractivity 39.9498 cm3 Polarizability 14.886071 Å3
Polar Surface Area 37.3 Å2

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
141 - 143°C expand Show data source
145-147°C expand Show data source
145-148 °C(lit.) expand Show data source
145-148°C expand Show data source
145-148°C expand Show data source
147 - 149 °C expand Show data source
Hydrophobicity(logP)
1.885 expand Show data source
Storage Warning
IRRITANT expand Show data source
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
26-36/37 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
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
>95% expand Show data source
95% expand Show data source
95+% expand Show data source
98% expand Show data source
98+% expand Show data source
Empirical Formula (Hill Notation)
C7H6O2S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 130583 external link
Packaging
25 g in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 130583.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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