3-ethoxybenzoic acid

• ChemBase ID: 25647
• Molecular Formular: C9H10O3
• Molecular Mass: 166.1739
• Monoisotopic Mass: 166.06299418
• SMILES: C(=O)(c1cc(OCC)ccc1)O
• Canonical SMILES: CCOc1cccc(c1)C(=O)O
• InChI: InChI=1S/C9H10O3/c1-2-12-8-5-3-4-7(6-8)9(10)11/h3-6H,2H2,1H3,(H,10,11)
• InChIKey: DTFQMPQJMDEWKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxybenzoic acid
• IUPAC Traditional name: 3-ethoxybenzoic acid
• Synonyms: 3-Ethoxybenzoic acid; 3-Ethoxybenzoic acid; 3-乙氧基苯甲酸

Database IDs

• CAS Number: 621-51-2
• EC Number: 210-690-7
• MDL Number: MFCD00016517
• Beilstein Number: 509159
• PubChem SID: 24877590; 160988954
• PubChem CID: 12126

CALCULATED PROPERTIES

• Acid pKa: 3.8386304
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.16507097
• LogD (pH = 7.4): -1.4142495
• Log P: 1.8299655
• Molar Refractivity: 44.526 cm^3
• Polarizability: 17.026386 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135-137°C; 136-140 °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
• 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
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%; 98%; 98+%
• Linear Formula: C2H5OC6H4CO2H

DETAILS

Sigma Aldrich - 528498

Packaging
10 g in glass bottle