2-(2-methoxyphenoxy)acetic acid

• ChemBase ID: 21702
• Molecular Formular: C9H10O4
• Molecular Mass: 182.1733
• Monoisotopic Mass: 182.0579088
• SMILES: C(=O)(COc1c(OC)cccc1)O
• Canonical SMILES: COc1ccccc1OCC(=O)O
• InChI: InChI=1S/C9H10O4/c1-12-7-4-2-3-5-8(7)13-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
• InChIKey: IHONYPFTXGQWAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxyphenoxy)acetic acid
• IUPAC Traditional name: O-methoxy phenoxyacetic acid
• Synonyms: (2-Methoxyphenoxy)acetic acid; 2-Methoxyphenoxyacetic acid; 2-(2-Methoxyphenoxy)acetic acid; 2-甲氧基苯氧乙酸; 2-甲烷氧基苯氧基乙酸

Database IDs

• CAS Number: 1878-85-9
• EC Number: 217-526-3
• MDL Number: MFCD00014352
• Beilstein Number: 1874501
• PubChem SID: 24869080; 160985009
• PubChem CID: 15882

CALCULATED PROPERTIES

• Acid pKa: 3.4345653
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9185989
• LogD (pH = 7.4): -2.2580295
• Log P: 1.1358865
• Molar Refractivity: 45.069 cm^3
• Polarizability: 17.770975 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118-122°C; 123-126 °C(lit.); 124 - 126°C
• Hydrophobicity(logP): 1.089

Safety Information

• Storage Warning: IRRITANT
• RTECS: AI8930700
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/38; 36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 98%; 98+%
• Linear Formula: CH3OC6H4OCH2CO2H

DETAILS

Sigma Aldrich - 455733

Packaging
10 g in glass bottle