2-[3-(carboxymethoxy)phenoxy]acetic acid

• ChemBase ID: 301986
• Molecular Formular: C10H10O6
• Molecular Mass: 226.1828
• Monoisotopic Mass: 226.04773804
• SMILES: c1cc(cc(c1)OCC(=O)O)OCC(=O)O
• Canonical SMILES: OC(=O)COc1cccc(c1)OCC(=O)O
• InChI: InChI=1S/C10H10O6/c11-9(12)5-15-7-2-1-3-8(4-7)16-6-10(13)14/h1-4H,5-6H2,(H,11,12)(H,13,14)
• InChIKey: ZVMAGJJPTALGQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(carboxymethoxy)phenoxy]acetic acid
• IUPAC Traditional name: 3-(carboxymethoxy)phenoxyacetic acid
• Synonyms: 1,3-Bis(carboxymethoxy)benzene; Resorcinol-O,O'-diacetic acid; 间苯二酚-O,O'-二乙酸

Database IDs

• CAS Number: 102-39-6
• EC Number: 203-027-8
• MDL Number: MFCD00016696
• Beilstein Number: 2135777

CALCULATED PROPERTIES

• Acid pKa: 2.8116682
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.9298851
• LogD (pH = 7.4): -6.2492146
• Log P: 0.6138699
• Molar Refractivity: 51.1536 cm^3
• Polarizability: 20.255787 Å^3
• Polar Surface Area: 93.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192-196°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 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: 97+%