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471-25-0 molecular structure
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prop-2-ynoic acid

ChemBase ID: 87502
Molecular Formular: C3H2O2
Molecular Mass: 70.04678
Monoisotopic Mass: 70.0054793
SMILES and InChIs

SMILES:
OC(=O)C#C
Canonical SMILES:
OC(=O)C#C
InChI:
InChI=1S/C3H2O2/c1-2-3(4)5/h1H,(H,4,5)
InChIKey:
UORVCLMRJXCDCP-UHFFFAOYSA-N

Cite this record

CBID:87502 http://www.chembase.cn/molecule-87502.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
prop-2-ynoic acid
IUPAC Traditional name
propiolic acid
Synonyms
Propiolic acid
Acetylenecarboxylic acid
Prop-2-ynoic acid
Propynoic acid
Propiolic acid
Acetylene carboxylic acid
Propargylic acid
'acetylene mono-carboxylic acid
2-Propynoic acid
PROPIOLIC ACID
2-丙炔酸
乙炔羧酸
丙炔酸
CAS Number
471-25-0
EC Number
207-437-8
MDL Number
MFCD00004360
Beilstein Number
878176
Merck Index
147824
PubChem SID
24898598
162074542
24887911
PubChem CID
10110
CHEMBL
1213530
Wikipedia Title
Propiolic_acid

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.9903686  H Acceptors
H Donor LogD (pH = 5.5) -3.0365708 
LogD (pH = 7.4) -3.341814  Log P 0.18196973 
Molar Refractivity 15.784 cm3 Polarizability 5.772807 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
16-18 °C(lit.) expand Show data source
16-18°C°C expand Show data source
18°C expand Show data source
9 °C expand Show data source
Boiling Point
102 °C/200 mmHg(lit.) expand Show data source
102°C°C/200mm expand Show data source
102°C/200mm expand Show data source
144 °C (decomp.) expand Show data source
Flash Point
136.4 °F expand Show data source
58 °C expand Show data source
58°C°C expand Show data source
58°C(136°F) expand Show data source
Density
1.1325 g/cm3 expand Show data source
1.135 g/mL at 20 °C expand Show data source
1.136 expand Show data source
1.138 expand Show data source
1.138 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.4310 expand Show data source
1.4330 expand Show data source
n20/D 1.431 expand Show data source
n20/D 1.431(lit.) expand Show data source
Storage Condition
2-8°C expand Show data source
Storage Warning
Toxic/Corrosive/Flammable/Keep Cold expand Show data source
RTECS
UD9300000 expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
Highly toxic Highly toxic (T+) expand Show data source
UN Number
2810 expand Show data source
2920 expand Show data source
UN2920 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
8 expand Show data source
Packing Group
2 expand Show data source
II expand Show data source
III expand Show data source
Australian Hazchem
2X expand Show data source
Risk Statements
24/25-34 expand Show data source
R:25 expand Show data source
Safety Statements
20-23-26-27-36/37/39-45-60 expand Show data source
26-36/37/39-45 expand Show data source
S:28-29-36/37/39-45 expand Show data source
EU Classification
T1 expand Show data source
EU Hazard Identification Number
6.1B expand Show data source
Emergency Response Guidebook(ERG) Number
153 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS05 expand Show data source
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H226-H301-H310-H314 expand Show data source
H301-H310-H314-H318-H226 expand Show data source
GHS Precautionary statements
P210-P301+P310-P303+P361+P353-P305+P351+P338-P361-P405-P501A expand Show data source
P280-P301 + P310-P302 + P350-P305 + P351 + P338-P310 expand Show data source
P280-P302 + P350-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 2920 8/PG 2 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥95% (T) expand Show data source
95% expand Show data source
98+% expand Show data source
Grade
technical expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Impurities
≤6.0% acetic acid expand Show data source
Linear Formula
HC≡CCOOH expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05217156 external link
MP Biomedicals Rare Chemical collection
MP Biomedicals - 02156397 external link
Yellow liquid.
When coenzyme A is derivatized with this product, it becomes an inactivator of acyl-CoA dehydrogenase.
Sigma Aldrich - P51400 external link
Packaging
5, 25, 100 g in glass bottle
Application
Reagent employed in the synthesis of transition metal complexes,1 haloalkyl propiolates,2,3 and halopropenoates.4

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Freund, K., et al., Biochem. , 24 : 5996 (1985).
  • • Alkylation of the dilithio-derivative leads to higher 2-alkynoic acids. Reaction with epoxides, partial reduction (Lindlar) of the triple bond and cyclization has been used in the synthesis of unsaturated lactones: Tetrahedron Lett., 2615 (1974); J. Org. Chem., 40, 1610 (1975).
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PATENTS

PATENTS

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INTERNET

INTERNET

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