2-(4-ethoxyphenyl)acetic acid

• ChemBase ID: 109493
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: CCOc1ccc(CC(=O)O)cc1
• Canonical SMILES: CCOc1ccc(cc1)CC(=O)O
• InChI: InChI=1S/C10H12O3/c1-2-13-9-5-3-8(4-6-9)7-10(11)12/h3-6H,2,7H2,1H3,(H,11,12)
• InChIKey: ZVVWZNFSMIFGEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-ethoxyphenyl)acetic acid
• IUPAC Traditional name: P-ethoxyphenylacetic acid
• Synonyms: p-ETHOXYPHENYLACETIC ACID; 2-(4-ethoxyphenyl)acetic acid; 4-Ethoxyphenylacetic acid; 4-乙氧基苯基乙酸; 对乙氧基苯乙酸

Database IDs

• CAS Number: 4919-33-9
• EC Number: 225-545-3
• MDL Number: MFCD00004346
• Beilstein Number: 1103143
• PubChem SID: 24847829; 162090471
• PubChem CID: 78631

CALCULATED PROPERTIES

• Acid pKa: 4.2251244
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.51519376
• LogD (pH = 7.4): -1.2060742
• Log P: 1.8101308
• Molar Refractivity: 48.5774 cm^3
• Polarizability: 18.886436 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87-90 °C(lit.); 87-91°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%; 98+%
• Linear Formula: C2H5OC6H4CH2CO2H

DETAILS

MP Biomedicals - 05211286

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 128112

Packaging
10 g in poly bottle