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637-44-5 molecular structure
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3-phenylprop-2-ynoic acid

ChemBase ID: 25781
Molecular Formular: C9H6O2
Molecular Mass: 146.14274
Monoisotopic Mass: 146.03677943
SMILES and InChIs

SMILES:
C(#Cc1ccccc1)C(=O)O
Canonical SMILES:
OC(=O)C#Cc1ccccc1
InChI:
InChI=1S/C9H6O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,(H,10,11)
InChIKey:
XNERWVPQCYSMLC-UHFFFAOYSA-N

Cite this record

CBID:25781 http://www.chembase.cn/molecule-25781.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-phenylprop-2-ynoic acid
IUPAC Traditional name
phenylpropiolate
phenylpropiolic acid
Synonyms
3-phenylpropiolic acid
Phenylpropiolic acid
3-Phenylprop-2-ynoic acid
Phenylpropiolic acid
Phenylpropynoic acid
PHENYLPROPIOLIC ACID
Phenylacetylenecarboxylic acid
3-Phenylpropynoic acid
苯基丙炔酸
苯丙炔酸
苯基丙酸
CAS Number
637-44-5
EC Number
211-285-8
MDL Number
MFCD00004361
Beilstein Number
742587
PubChem SID
24898391
24887398
160989088
PubChem CID
69475
Chemspider ID
62682
Wikipedia Title
Phenylpropiolic_acid

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.7746716  H Acceptors
H Donor LogD (pH = 5.5) -0.51061326 
LogD (pH = 7.4) -1.3437725  Log P 2.1522038 
Molar Refractivity 38.4483 cm3 Polarizability 15.254802 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
135-137 °C expand Show data source
135–137 °C expand Show data source
135-137 °C(lit.) expand Show data source
135-138°C expand Show data source
Storage Condition
0°C 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
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
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
Storage Temperature
2-8°C expand Show data source
Purity
≥98.0% (T) expand Show data source
97% expand Show data source
98% expand Show data source
98+% expand Show data source
99% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
C6H5C≡CCOOH expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02156195 external link
Purity: 98%
Crystalline
Sigma Aldrich - P31205 external link
Packaging
5, 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. P31205.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

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

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