4-ethoxybenzoic acid

• ChemBase ID: 21731
• Molecular Formular: C9H10O3
• Molecular Mass: 166.1739
• Monoisotopic Mass: 166.06299418
• SMILES: C(=O)(c1ccc(cc1)OCC)O
• Canonical SMILES: CCOc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C9H10O3/c1-2-12-8-5-3-7(4-6-8)9(10)11/h3-6H,2H2,1H3,(H,10,11)
• InChIKey: SHSGDXCJYVZFTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethoxybenzoic acid
• IUPAC Traditional name: P-ethoxybenzoic acid
• Synonyms: p-ETHOXYBENZOIC ACID; 4-Ethoxybenzoic acid; 4-Ethoxybenzoic acid 99%; 4-Ethoxybenzoic acid; 4-乙氧基苯甲酸

Database IDs

• CAS Number: 619-86-3
• EC Number: 210-616-3
• MDL Number: MFCD00002545
• Beilstein Number: 2207349
• PubChem SID: 160985038; 24848694
• PubChem CID: 12093

CALCULATED PROPERTIES

• Acid pKa: 4.3628826
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.66403455
• LogD (pH = 7.4): -1.0863692
• Log P: 1.8299655
• Molar Refractivity: 44.526 cm^3
• Polarizability: 17.025856 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197-199 °C(lit.); 197-199°C; 197-199°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: false; 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+%; 99%
• Linear Formula: C2H5OC6H4CO2H

DETAILS

MP Biomedicals - 05211721

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 144959

Packaging
25, 100 g in poly bottle