2-(3-methoxyphenyl)acetic acid

• ChemBase ID: 52483
• Molecular Formular: C9H10O3
• Molecular Mass: 166.1739
• Monoisotopic Mass: 166.06299418
• SMILES: c1(cc(ccc1)OC)CC(=O)O
• Canonical SMILES: COc1cccc(c1)CC(=O)O
• InChI: InChI=1S/C9H10O3/c1-12-8-4-2-3-7(5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
• InChIKey: LEGPZHPSIPPYIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxyphenyl)acetic acid
• IUPAC Traditional name: M-methoxyphenylacetic acid
• Synonyms: 3-Methoxyphenylacetic acid; 2-(3-methoxyphenyl)acetic acid; 3-Methoxyphenylacetic acid 98%; 3-Methoxyphenylacetic acid; m-METHOXYPHENYLACETIC ACID; (3-Methoxy-phenyl)-acetic Acid; m-Anisyl-acetic Acid; 3-Methoxy-benzeneaceticacetic Acid; 3-甲氧基苯乙酸

Database IDs

• CAS Number: 1798-09-0
• EC Number: 217-282-8
• MDL Number: MFCD00004334
• Beilstein Number: 2614004
• PubChem SID: 162057246; 24896705
• PubChem CID: 15719

CALCULATED PROPERTIES

• Acid pKa: 4.1164327
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.05525326
• LogD (pH = 7.4): -1.6352144
• Log P: 1.4533229
• Molar Refractivity: 43.8288 cm^3
• Polarizability: 17.051495 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Off-White Solid
• Melting Point: 65-69 °C(lit.); 67-72°C; 68-70°C; 70-72°C; 71-73°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: IRRITANT; Irritant
• RTECS: AI8940000
• 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: ≥99%; 97%; 98%; 99.5%
• Linear Formula: CH3OC6H4CH2CO2H

DETAILS

MP Biomedicals - 02160103

Crystalline
Purity: 99.5%

MP Biomedicals - 05210541

MP Biomedicals Rare Chemical collection

Sigma Aldrich - M19007

Packaging
25, 100 g in poly bottle
5 g in glass bottle