2-(4-methoxyphenyl)acetic acid

• ChemBase ID: 70011
• Molecular Formular: C9H10O3
• Molecular Mass: 166.1739
• Monoisotopic Mass: 166.06299418
• SMILES: C(=O)(Cc1ccc(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1)CC(=O)O
• InChI: InChI=1S/C9H10O3/c1-12-8-4-2-7(3-5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
• InChIKey: NRPFNQUDKRYCNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenyl)acetic acid
• IUPAC Traditional name: 4-methoxyphenylacetic acid; MOPA
• Synonyms: Homoanisic acid; 4-Methoxyphenylacetic acid; 4-Methoxyphenylacetic acid; 4-Methoxyphenylacetic acid; p-METHOXYPHENYLACETIC ACID; 2-(4-methoxyphenyl)acetic acid; 对甲氧基苯乙酸; 4-甲氧基苯乙酸

Database IDs

• CAS Number: 104-01-8
• EC Number: 203-166-4
• MDL Number: MFCD00004345
• Beilstein Number: 1101737
• PubChem SID: 162035736; 24896588
• PubChem CID: 7690

CALCULATED PROPERTIES

• Acid pKa: 4.116022
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.054861646
• LogD (pH = 7.4): -1.6354762
• Log P: 1.4533229
• Molar Refractivity: 43.8288 cm^3
• Polarizability: 17.051468 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84-86 °C; 84-86 °C(lit.); 84-88°C; 84-88°C
• Boiling Point: 138-140°C/3mm; 138-140°C/3mm; 140 °C/3 mmHg(lit.)

Safety Information

• Storage Warning: Harmful/Irritant/Corrosive; IRRITANT
• RTECS: AI8960000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 22-37/38-41; R:22-36/37/38
• Safety Statements: 26-36; 26-36/37/39; S:25-26-36/37/39
• TSCA Listed: false; 是
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H335-H318; H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (T); 95+%; 98%; 98+%; 99%
• Grade: purum; ReagentPlus®
• Linear Formula: CH3OC6H4CH2CO2H

DETAILS

MP Biomedicals - 05204676

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02151628

Crystalline
Purity: 99%

Sigma Aldrich - M19201

Packaging
100 g in poly bottle
5 g in glass bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. M19201.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.