2-(4-ethylphenoxy)acetic acid

• ChemBase ID: 21711
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: C(=O)(COc1ccc(cc1)CC)O
• Canonical SMILES: CCc1ccc(cc1)OCC(=O)O
• InChI: InChI=1S/C10H12O3/c1-2-8-3-5-9(6-4-8)13-7-10(11)12/h3-6H,2,7H2,1H3,(H,11,12)
• InChIKey: WVELHLIHMYYZAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-ethylphenoxy)acetic acid
• IUPAC Traditional name: 4-ethylphenoxyacetic acid
• Synonyms: 2-(4-Ethylphenoxy)acetic acid; 4-Ethylphenoxyacetic acid; 4-乙基苯氧基乙酸

Database IDs

• CAS Number: 24431-27-4
• EC Number: 246-245-9
• MDL Number: MFCD00014366
• Beilstein Number: 2259506
• PubChem SID: 160985018
• PubChem CID: 90499

CALCULATED PROPERTIES

• Acid pKa: 3.952352
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.69626963
• LogD (pH = 7.4): -0.93421084
• Log P: 2.2515478
• Molar Refractivity: 48.248 cm^3
• Polarizability: 18.81332 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92-94°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%