3-(2-hydroxyphenyl)propanoic acid

• ChemBase ID: 52128
• Molecular Formular: C9H10O3
• Molecular Mass: 166.1739
• Monoisotopic Mass: 166.06299418
• SMILES: C(=O)(CCc1c(cccc1)O)O
• Canonical SMILES: OC(=O)CCc1ccccc1O
• InChI: InChI=1S/C9H10O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4,10H,5-6H2,(H,11,12)
• InChIKey: CJBDUOMQLFKVQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-hydroxyphenyl)propanoic acid
• IUPAC Traditional name: melilotic acid
• Synonyms: 3-(2-Hydroxyphenyl)propionic acid; 3-(2-hydroxyphenyl)propanoic acid; 3-(2-Hydroxyphenyl)propionic acid; 2-Hydroxyhydrocinnamic acid; 3-(2-羟基苯基)丙酸

Database IDs

• CAS Number: 495-78-3
• MDL Number: MFCD00014026
• Beilstein Number: 1681601
• PubChem SID: 162056891; 24864523
• PubChem CID: 873

CALCULATED PROPERTIES

• Acid pKa: 4.2166095
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.4489637
• LogD (pH = 7.4): -1.2746503
• Log P: 1.7519975
• Molar Refractivity: 43.9475 cm^3
• Polarizability: 16.983406 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83°C; 85-89°C; 86 - 89°C; 86-89 °C(lit.)
• Hydrophobicity(logP): 1.186

Safety Information

• 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; 否
• 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

Product Information

• Purity: 95%; 98+%; 99%
• Linear Formula: HOC6H4CH2CH2CO2H
• Classification: Genuine Natural Compounds

DETAILS

Sigma Aldrich - 393533

Packaging
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. 393533.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.