3-phenylprop-2-ynoic acid

• ChemBase ID: 25781
• Molecular Formular: C9H6O2
• Molecular Mass: 146.14274
• Monoisotopic Mass: 146.03677943
• 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• 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

• Acid pKa: 2.7746716
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.51061326
• LogD (pH = 7.4): -1.3437725
• Log P: 2.1522038
• Molar Refractivity: 38.4483 cm^3
• Polarizability: 15.254802 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135-137 °C; 135–137 °C; 135-137 °C(lit.); 135-138°C

Safety Information

• Storage Condition: 0°C
• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (T); 97%; 98%; 98+%; 99%
• Grade: purum
• Linear Formula: C6H5C≡CCOOH

DETAILS

MP Biomedicals - 02156195

Purity: 98%
Crystalline

Sigma Aldrich - P31205

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.