2-(3-methoxyphenoxy)acetic acid

• ChemBase ID: 24809
• Molecular Formular: C9H10O4
• Molecular Mass: 182.1733
• Monoisotopic Mass: 182.0579088
• SMILES: C(=O)(COc1cc(OC)ccc1)O
• Canonical SMILES: COc1cccc(c1)OCC(=O)O
• InChI: InChI=1S/C9H10O4/c1-12-7-3-2-4-8(5-7)13-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
• InChIKey: AHDPQRIYMMZJTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxyphenoxy)acetic acid
• IUPAC Traditional name: M-methoxyphenoxyacetic acid
• Synonyms: (3-Methoxyphenoxy)acetic acid; 3-Methoxyphenoxyacetic acid; 3-甲氧基苯氧基乙酸

Database IDs

• CAS Number: 2088-24-6
• MDL Number: MFCD00014357
• Beilstein Number: 1876898
• PubChem SID: 160988116
• PubChem CID: 74969

CALCULATED PROPERTIES

• Acid pKa: 3.413074
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9391801
• LogD (pH = 7.4): -2.2636871
• Log P: 1.1358865
• Molar Refractivity: 45.069 cm^3
• Polarizability: 17.76953 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116-119°C
• Partition Coefficient: 1.36

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95+%; 98+%