2-(3-hydroxyphenyl)acetic acid

• ChemBase ID: 22355
• Molecular Formular: C8H8O3
• Molecular Mass: 152.14732
• Monoisotopic Mass: 152.04734412
• SMILES: C(=O)(Cc1cccc(c1)O)O
• Canonical SMILES: OC(=O)Cc1cccc(c1)O
• InChI: InChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)
• InChIKey: FVMDYYGIDFPZAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-hydroxyphenyl)acetic acid
• IUPAC Traditional name: 3-hydroxyphenylacetic acid; (3-hydroxyphenyl)acetic acid
• Synonyms: 3-Hydroxyphenylacetic acid; 3-Hydroxyphenylacetic acid; 2-(3-hydroxyphenyl)acetic acid; 3-Hydroxybenzeneacetic Acid; 2-(3-Hydroxyphenyl)acetic Acid; (m-Hydroxyphenyl)acetic Acid; NSC 14360; 3-Hydroxyphenylacetic acid 98%; 3-Hydroxyphenylacetic acid; m-HYDROXYPHENYLACETIC ACID; 3-羟基苯乙酸

Database IDs

• CAS Number: 621-37-4
• EC Number: 210-684-4
• MDL Number: MFCD00004337
• Beilstein Number: 2086506
• PubChem SID: 160985662; 24879927; 24895663
• PubChem CID: 12122

CALCULATED PROPERTIES

• Acid pKa: 3.9988859
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.20316742
• LogD (pH = 7.4): -1.855929
• Log P: 1.3074288
• Molar Refractivity: 39.3465 cm^3
• Polarizability: 15.149883 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: White Powder
• Melting Point: 128-132°C; 128-132°C; 129-133 °C; 129-133 °C(lit.); 130-132°C
• Hydrophobicity(logP): 0.747

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: IRRITANT; Irritant; Store in Freezer
• 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: ≥97.0% (T); ≥99%; 95%; 98%; 99%
• Grade: purum
• Linear Formula: HOC6H4CH2CO2H

DETAILS

MP Biomedicals - 05212584

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02157484

Crystalline

Sigma Aldrich - H49901

Packaging
25 g in poly bottle
5 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. H49901.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.