3-hydroxy-2-phenylpropanoic acid

• ChemBase ID: 89400
• Molecular Formular: C9H10O3
• Molecular Mass: 166.1739
• Monoisotopic Mass: 166.06299418
• SMILES: OCC(c1ccccc1)C(=O)O
• Canonical SMILES: OCC(c1ccccc1)C(=O)O
• InChI: InChI=1S/C9H10O3/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)
• InChIKey: JACRWUWPXAESPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-2-phenylpropanoic acid
• IUPAC Traditional name: (+-)-tropic acid; tropic acid
• Synonyms: 3-hydroxy-2-phenylpropanoic acid; 3-Hydroxy-2-phenylpropionic acid; 2-Phenylhydracrylic acid; DL-Tropic acid 98%; 2-Phenylhydroacrylic acid; DL-TROPIC ACID; DL-3-Hydroxy-2-phenylpropionic acid; DL-Tropic acid; Tropate; Tropic acid; Tropic acid; DL-托品酸; α-羟甲基苯乙酸; 3-羟基-2-苯基丙酸; 托品酸

Database IDs

• CAS Number: 552-63-6; 529-64-6
• EC Number: 208-465-3
• MDL Number: MFCD00004255
• Beilstein Number: 2209199
• Merck Index: 149779
• PubChem SID: 24889904; 162076280; 24900574
• PubChem CID: 10726
• Wikipedia Title: Tropic_acid

CALCULATED PROPERTIES

• Acid pKa: 4.3002715
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.35107973
• LogD (pH = 7.4): -2.0895865
• Log P: 0.87320924
• Molar Refractivity: 43.7148 cm^3
• Polarizability: 16.996809 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: methanol: soluble0.1 g/mL, clear
• Melting Point: 116-118 °C; 116-118 °C(lit.); 116-120°C; 117-119°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: Irritant
• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99.0% (T); 98%; 99%
• Grade: purum
• Linear Formula: C6H5CH(CH2OH)CO2H
• Classification: Genuine Natural Compounds

DETAILS

MP Biomedicals - 02103138

Crystalline

Sigma Aldrich - T89206

Packaging
25, 100 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. T89206.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.