2-(2-hydroxyphenoxy)acetic acid

• ChemBase ID: 137571
• Molecular Formular: C8H8O4
• Molecular Mass: 168.14672
• Monoisotopic Mass: 168.04225874
• SMILES: c1ccc(c(c1)O)OCC(=O)O
• Canonical SMILES: OC(=O)COc1ccccc1O
• InChI: InChI=1S/C8H8O4/c9-6-3-1-2-4-7(6)12-5-8(10)11/h1-4,9H,5H2,(H,10,11)
• InChIKey: LPXHPAYRONCQIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-hydroxyphenoxy)acetic acid
• IUPAC Traditional name: O-hydroxyphenoxyacetic acid
• Synonyms: (2-Hydroxyphenoxy)acetic acid; 2-Hydroxyphenoxyacetic acid; 2-(2-hydroxyphenoxy)acetic acid; 2-羟基苯氧基乙酸

Database IDs

• CAS Number: 6324-11-4
• EC Number: 228-684-8
• MDL Number: MFCD00015454
• Beilstein Number: 1948566
• PubChem SID: 24867502; 162231833
• PubChem CID: 22783

CALCULATED PROPERTIES

• Acid pKa: 3.3009794
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1919476
• LogD (pH = 7.4): -2.4370608
• Log P: 0.98999256
• Molar Refractivity: 40.5867 cm^3
• Polarizability: 15.878722 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125-130°C; 138-141 °C(lit.); 139 - 141°C
• Hydrophobicity(logP): 0.613

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 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: 95%; 98%; 98+%
• Linear Formula: HOC6H4OCH2CO2H