2-(4-hydroxyphenoxy)acetic acid

• ChemBase ID: 89109
• Molecular Formular: C8H8O4
• Molecular Mass: 168.14672
• Monoisotopic Mass: 168.04225874
• SMILES: O(c1ccc(cc1)O)CC(=O)O
• Canonical SMILES: OC(=O)COc1ccc(cc1)O
• InChI: InChI=1S/C8H8O4/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4,9H,5H2,(H,10,11)
• InChIKey: PKGWLCZTTHWKIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-hydroxyphenoxy)acetic acid
• IUPAC Traditional name: 4-hydroxypheoxyacetate; P-hydroxyphenoxyacetic acid
• Synonyms: 2-(4-Hydroxyphenoxy)ethanoic acid; 4-(Carboxymethoxy)phenol; (4-Hydroxyphenoxy)acetic acid; (4-Hydroxyphenoxy)acetic acid; 2-(4-hydroxyphenoxy)acetic acid; 4-Hydroxyphenoxyacetic acid; 4-羟基苯氧乙酸; 4-羟基苯氧基乙酸

Database IDs

• CAS Number: 1878-84-8
• EC Number: 217-525-8
• MDL Number: MFCD00014362
• Beilstein Number: 1952779
• PubChem SID: 24867503; 162075993
• PubChem CID: 15881

CALCULATED PROPERTIES

• Acid pKa: 3.2641556
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2268387
• LogD (pH = 7.4): -2.4447227
• Log P: 0.98999256
• Molar Refractivity: 40.5867 cm^3
• Polarizability: 15.876449 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 155°C; 153-158°C; 153-158°C; 154-157 °C(lit.)
• Hydrophobicity(logP): 0.863

Safety Information

• Storage Warning: Harmful/Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• 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

DETAILS

Sigma Aldrich - 439398

Packaging
5 g in glass bottle