2-phenylpropanoic acid

• ChemBase ID: 70302
• Molecular Formular: C9H10O2
• Molecular Mass: 150.1745
• Monoisotopic Mass: 150.06807956
• SMILES: C(=O)(C(C)c1ccccc1)O
• Canonical SMILES: CC(c1ccccc1)C(=O)O
• InChI: InChI=1S/C9H10O2/c1-7(9(10)11)8-5-3-2-4-6-8/h2-7H,1H3,(H,10,11)
• InChIKey: YPGCWEMNNLXISK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenylpropanoic acid
• IUPAC Traditional name: 2-phenylpropionic acid
• Synonyms: 2-Phenylpropionic acid; (R)-(-)-alpha-Methylphenylacetic acid; (R)-(-)-2-Phenylpropionic acid; (+/-)-2-Phenylpropionic acid; (+/-)-2-Phenylpropanoic acid; (±)-Hydratropic acid; (±)-2-Phenylpropionic acid; 2-Phenylpropionic acid; (R)-(-)-2-PHENYLPROPIONIC ACID; HYDRATROPIC ACID; Hydratropic acid; (+/-)-alpha-Methylphenylacetic acid; (±)-2-Phenylpropionic acid; (R)-(-)-2-苯基丙酸; (±)-2-苯基丙酸; (±)-氢化阿托酸; 2-苯基丙酸; (±)-2-苯基丙酸

Database IDs

• CAS Number: 492-37-5; 7782-26-5
• EC Number: 207-752-0
• MDL Number: MFCD00063140; MFCD00002650
• Beilstein Number: 2207688; 1863558
• PubChem SID: 24898400; 162036025
• PubChem CID: 10296

CALCULATED PROPERTIES

• Acid pKa: 4.58787
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1927402
• LogD (pH = 7.4): -0.5826448
• Log P: 2.1539805
• Molar Refractivity: 41.9401 cm^3
• Polarizability: 16.357811 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 32-34°C; -5°C
• Boiling Point: 260-262 °C(lit.); 264-266°C
• Flash Point: 110 °C; 148°C(298°F); 230 °F
• Density: 1.1 g/mL at 25 °C(lit.); 1.10 g/ml; 1.100
• Refractive Index: 1.5230; n20/D 1.522(lit.)
• Optical Rotation: -73 (c=1.6 in chloroform)

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: Corrosive; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 36/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280-P305+P351+P338-P302+P352-P321-P362-P332+P313
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Pharmacology Properties

• Gene Information: human ... IL8RA(3577)

Product Information

• Purity: 95+%; 97%; 98%
• Linear Formula: CH3CH(C6H5)CO2H

DETAILS

MP Biomedicals - 02156199

1 ml = approx. 1.10 g

MP Biomedicals - 05215600

MP Biomedicals Rare Chemical collection

Sigma Aldrich - P31701

Packaging
5, 10 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. P31701.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

REFERENCES

• Reagent for chiral derivatization of alcohols and amines for NMR.