3-ethoxy-2-hydroxybenzaldehyde

• ChemBase ID: 107860
• Molecular Formular: C9H10O3
• Molecular Mass: 166.1739
• Monoisotopic Mass: 166.06299418
• SMILES: CCOc1cccc(C=O)c1O
• Canonical SMILES: CCOc1cccc(c1O)C=O
• InChI: InChI=1S/C9H10O3/c1-2-12-8-5-3-4-7(6-10)9(8)11/h3-6,11H,2H2,1H3
• InChIKey: OFQBYHLLIJGMNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxy-2-hydroxybenzaldehyde
• IUPAC Traditional name: 3-ethoxy-2-hydroxybenzaldehyde
• Synonyms: 3-Ethoxysalicylaldehyde; o-ETHYLVANILLIN; 3-ETHOXYSALICYLALDEHYDE; 3-Ethoxy-2-hydroxybenzaldehyde; 3-乙氧基水杨醛; 3-乙氧基邻羟基苯醛

Database IDs

• CAS Number: 492-88-6
• EC Number: 207-765-1
• MDL Number: MFCD00003323
• PubChem SID: 162093786; 24849898
• PubChem CID: 68117

CALCULATED PROPERTIES

• Acid pKa: 8.9226885
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2311568
• LogD (pH = 7.4): 2.2185807
• Log P: 2.2313194
• Molar Refractivity: 45.8347 cm^3
• Polarizability: 17.19961 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66-68 °C(lit.); 66-68°C
• Boiling Point: 263-264 °C(lit.); 263-264°C

Safety Information

• Storage Warning: Air Sensitive
• RTECS: CU6123000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 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: 97%
• Linear Formula: C2H5OC6H3-2-(OH)CHO

DETAILS

MP Biomedicals - 05205253

MP Biomedicals Rare Chemical collection

MP Biomedicals - 05215268

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 160989

Packaging
50 g in poly bottle