2-methoxy-2-phenylacetic acid

• ChemBase ID: 77080
• Molecular Formular: C9H10O3
• Molecular Mass: 166.1739
• Monoisotopic Mass: 166.06299418
• SMILES: OC(=O)C(c1ccccc1)OC
• Canonical SMILES: COC(c1ccccc1)C(=O)O
• InChI: InChI=1S/C9H10O3/c1-12-8(9(10)11)7-5-3-2-4-6-7/h2-6,8H,1H3,(H,10,11)
• InChIKey: DIWVBIXQCNRCFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-2-phenylacetic acid
• IUPAC Traditional name: methoxy(phenyl)acetic acid
• Synonyms: MOPA; (±)-α-Methoxyphenylacetic acid; (±)-α-Methoxyphenylacetic acid; α-Methoxyphenylacetic acid; Methoxy(phenyl)acetic acid; (R)-(-)-α-METHOXYPHENYL-ACETIC ACID; O-Methyl-DL-mandelic acid; DL-α-METHOXYPHENYLACETIC ACID; (S)-(+)-α-METHOXYPHENYL-ACETIC ACID; O-甲基-DL-扁桃酸; DL-α-甲氧基苯乙酸; DL-α-甲氧基苯乙酸; α-甲氧基苯乙酸

Database IDs

• CAS Number: 7021-09-2; 3966-32-3; 26164-26-1
• EC Number: 230-300-9; 247-492-5; 223-580-9
• MDL Number: MFCD00064217
• Beilstein Number: 2209197
• PubChem SID: 24883693; 162041954; 24854967; 24896773
• PubChem CID: 107202

CALCULATED PROPERTIES

• Acid pKa: 3.86125
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.104102835
• LogD (pH = 7.4): -1.6942174
• Log P: 1.5389621
• Molar Refractivity: 43.455 cm^3
• Polarizability: 17.063671 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: white crystalline
• Melting Point: 69-71 °C; 69-71 °C(lit.); 69-71°C°C
• Boiling Point: 165 °C/18 mmHg(lit.); 165°C°C/18mm

Safety Information

• Storage Condition: 2-8°C; Room Temperature (15-30°C)
• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥99.0% (T); 99%
• Ignition Residue: ≤0.05%
• Quality: for gravimetric determination of Na
• Linear Formula: C6H5CH(OCH3)COOH

DETAILS

MP Biomedicals - 05204657

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02155430

White crystals

Sigma Aldrich - 248975

Packaging
5 g in glass bottle

Sigma Aldrich - 65210

Other Notes
For the gravimetric det. of Na1

Sigma Aldrich - M2876

Packaging
5, 10, 25 g in poly bottle