2-[2-(carboxymethoxy)phenoxy]acetic acid

• ChemBase ID: 107855
• Molecular Formular: C10H10O6
• Molecular Mass: 226.1828
• Monoisotopic Mass: 226.04773804
• SMILES: OC(=O)COc1ccccc1OCC(=O)O
• Canonical SMILES: OC(=O)COc1ccccc1OCC(=O)O
• InChI: InChI=1S/C10H10O6/c11-9(12)5-15-7-3-1-2-4-8(7)16-6-10(13)14/h1-4H,5-6H2,(H,11,12)(H,13,14)
• InChIKey: PPZYHOQWRAUWAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(carboxymethoxy)phenoxy]acetic acid
• IUPAC Traditional name: 2-(carboxymethoxy)phenoxyacetic acid
• Synonyms: 1,2-Phenylenedioxydiacetic acid; Catechol-O,O′-diacetic acid; o-Phenylenedioxydiacetic acid; 1,2-DIHYDROXYBENZENE-O,O-DIACETIC ACID; 2,2'-(1,2-Phenylenebis(oxy))diacetic acid; Pyrocatechol-O,O-diacetic acid; Catechol-O,O-diacetic acid; 邻亚苯基二氧二乙酸; 邻苯二酚-O,O′-二乙酸; 1,2-亚苯基二氧二乙酸; 儿茶酚-O,O-二乙酸

Database IDs

• CAS Number: 5411-14-3
• EC Number: 226-488-7
• MDL Number: MFCD00014353
• Beilstein Number: 2057228
• PubChem SID: 24887315; 162094885
• PubChem CID: 79427

CALCULATED PROPERTIES

• Acid pKa: 2.8987882
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.83629
• LogD (pH = 7.4): -6.2400913
• Log P: 0.6138699
• Molar Refractivity: 51.1536 cm^3
• Polarizability: 20.257195 Å^3
• Polar Surface Area: 93.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177-179°C; 179-183 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26; 26-37-60
• TSCA Listed: 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: ≥98.0% (HPLC); 95+%; 97%; 98%
• Linear Formula: C6H4(OCH2CO2H)2

DETAILS

MP Biomedicals - 05205221

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 382353

Packaging
1, 5 g in glass bottle

Sigma Aldrich - 78487

Packaging
5, 25 g in glass bottle