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102696-71-9 molecular structure
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3-(thiophen-3-yl)prop-2-enoic acid

ChemBase ID: 91098
Molecular Formular: C7H6O2S
Molecular Mass: 154.18634
Monoisotopic Mass: 154.00885043
SMILES and InChIs

SMILES:
s1ccc(c1)/C=C/C(=O)O
Canonical SMILES:
OC(=O)/C=C/c1cscc1
InChI:
InChI=1S/C7H6O2S/c8-7(9)2-1-6-3-4-10-5-6/h1-5H,(H,8,9)
InChIKey:
VYRYYUKILKRGDN-UHFFFAOYSA-N

Cite this record

CBID:91098 http://www.chembase.cn/molecule-91098.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(thiophen-3-yl)prop-2-enoic acid
(2E)-3-(thiophen-3-yl)prop-2-enoic acid
IUPAC Traditional name
3-(thiophen-3-yl)prop-2-enoic acid
(2E)-3-(thiophen-3-yl)prop-2-enoic acid
Synonyms
3-(Thien-3-yl)prop-2-enoic acid
3-(Thien-3-yl)acrylic acid 97%
3-(3-thienyl)acrylic acid
trans-3-Thiopheneacrylic acid
trans-3-(3-Thienyl)acrylic acid
Thiophene-3-acrylic acid
3-thien-3-ylacrylic acid
反-3-噻吩丙烯酸
反-3-(3-噻吩基)丙烯酸
反式-3-(3-噻吩基)丙烯酸
CAS Number
102696-71-9
1195-52-4
EC Number
214-800-4
MDL Number
MFCD00014535
Beilstein Number
112245
PubChem SID
24870453
162077802
PubChem CID
735793

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.0760503  H Acceptors
H Donor LogD (pH = 5.5) 0.47991005 
LogD (pH = 7.4) -1.1973113  Log P 1.9165282 
Molar Refractivity 40.1657 cm3 Polarizability 14.882319 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
149 - 151°C expand Show data source
149-151°C expand Show data source
150-154°C expand Show data source
152-154 °C(lit.) expand Show data source
Hydrophobicity(logP)
1.885 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
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
26-37/39 expand Show data source
TSCA Listed
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
97% 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 - 467987 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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