2-(4-hydroxyphenoxy)propanoic acid

• ChemBase ID: 57806
• Molecular Formular: C9H10O4
• Molecular Mass: 182.1733
• Monoisotopic Mass: 182.0579088
• SMILES: c1c(ccc(c1)OC(C(=O)O)C)O
• Canonical SMILES: OC(=O)C(Oc1ccc(cc1)O)C
• InChI: InChI=1S/C9H10O4/c1-6(9(11)12)13-8-4-2-7(10)3-5-8/h2-6,10H,1H3,(H,11,12)
• InChIKey: AQIHDXGKQHFBNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-hydroxyphenoxy)propanoic acid
• IUPAC Traditional name: 2-(4-hydroxyphenoxy)propanoic acid
• Synonyms: 2-(4-Hydroxyphenoxy)propanoic acid; 2-(4-Hydroxyphenoxy)propionic acid; 2-(4-羟基苯氧基)丙酸

Database IDs

• CAS Number: 67648-61-7
• MDL Number: MFCD00012181
• PubChem SID: 24859764; 162062569
• PubChem CID: 101182

CALCULATED PROPERTIES

• Acid pKa: 3.3643782
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5628562
• LogD (pH = 7.4): -1.8541844
• Log P: 1.5587568
• Molar Refractivity: 45.0806 cm^3
• Polarizability: 17.700548 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143-146 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: CH3CH(OC6H4OH)CO2H

DETAILS

Sigma Aldrich - 328995

Packaging
1, 5 g in glass bottle