2-(4-acetylphenoxy)acetic acid

• ChemBase ID: 86401
• Molecular Formular: C10H10O4
• Molecular Mass: 194.184
• Monoisotopic Mass: 194.0579088
• SMILES: O=C(COc1ccc(cc1)C(=O)C)O
• Canonical SMILES: OC(=O)COc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C10H10O4/c1-7(11)8-2-4-9(5-3-8)14-6-10(12)13/h2-5H,6H2,1H3,(H,12,13)
• InChIKey: KMXZEXUYXUMHEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-acetylphenoxy)acetic acid
• IUPAC Traditional name: P-acetylphenoxyacetic acid
• Synonyms: 4-Acetylphenoxyacetic acid; 2-(4-acetylphenoxy)acetic acid; 4-乙酰苯氧基乙酸

Database IDs

• CAS Number: 1878-81-5
• EC Number: 217-524-2
• MDL Number: MFCD00014363
• Beilstein Number: 1956136
• PubChem SID: 24864544; 162073517
• PubChem CID: 74655

CALCULATED PROPERTIES

• Acid pKa: 3.3188093
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3137853
• LogD (pH = 7.4): -2.5708432
• Log P: 0.85120535
• Molar Refractivity: 49.0086 cm^3
• Polarizability: 18.983448 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172-174°C; 175-177 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• 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: 97%; 98+%; 99%
• Linear Formula: CH3COC6H4OCH2CO2H

DETAILS

Sigma Aldrich - 393819

Packaging
5, 25 g in glass bottle