3-ethoxybenzaldehyde

• ChemBase ID: 7934
• Molecular Formular: C9H10O2
• Molecular Mass: 150.1745
• Monoisotopic Mass: 150.06807956
• SMILES: O=Cc1cc(OCC)ccc1
• Canonical SMILES: CCOc1cccc(c1)C=O
• InChI: InChI=1S/C9H10O2/c1-2-11-9-5-3-4-8(6-9)7-10/h3-7H,2H2,1H3
• InChIKey: QZMGMXBYJZVAJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxybenzaldehyde
• IUPAC Traditional name: benzaldehyde, 3-ethoxy-
• Synonyms: 3-Ethoxybenzaldehyde; 3-Ethoxybenzaldehyde; 3-乙氧基苯甲醛; 间乙氧基苯甲醛

Database IDs

• CAS Number: 22924-15-8
• EC Number: 245-333-4
• MDL Number: MFCD00016606
• PubChem SID: 160971241; 24873878
• PubChem CID: 89908

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8848848
• LogD (pH = 7.4): 1.8848848
• Log P: 1.8848848
• Molar Refractivity: 43.8538 cm^3
• Polarizability: 16.578127 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100°C
• Boiling Point: 132-134/15mm; 243 °C(lit.); 245°C
• Flash Point: >110 °C; >230 °F
• Density: 1.07; 1.07 g/mL at 25 °C(lit.); 1.08
• Refractive Index: n20/D 1.542(lit.)
• Hydrophobicity(logP): 2.308

Safety Information

• Storage Warning: Air Sensitive; IRRITANT, AIR SENSITIVE
• German water hazard class: 3
• Safety Statements: 26-37
• TSCA Listed: false; 否
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%; 99%
• Linear Formula: C2H5OC6H4CHO

DETAILS

Sigma Aldrich - 516317

Packaging
1 g in glass bottle