(2,4-diethoxyphenyl)methanol

• ChemBase ID: 135395
• Molecular Formular: C11H16O3
• Molecular Mass: 196.24294
• Monoisotopic Mass: 196.10994437
• SMILES: CCOc1ccc(c(c1)OCC)CO
• Canonical SMILES: CCOc1ccc(c(c1)OCC)CO
• InChI: InChI=1S/C11H16O3/c1-3-13-10-6-5-9(8-12)11(7-10)14-4-2/h5-7,12H,3-4,8H2,1-2H3
• InChIKey: GVURYEOXXOUZQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,4-diethoxyphenyl)methanol
• IUPAC Traditional name: (2,4-diethoxyphenyl)methanol
• Synonyms: 2,4-Diethoxybenzyl alcohol; 2,4-二乙氧基苯甲醇

Database IDs

• CAS Number: 181819-52-3
• MDL Number: MFCD05664214
• PubChem SID: 162229669; 24877581
• PubChem CID: 16216917

CALCULATED PROPERTIES

• Acid pKa: 14.710432
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6041694
• LogD (pH = 7.4): 1.6041694
• Log P: 1.6041694
• Molar Refractivity: 55.2975 cm^3
• Polarizability: 21.500706 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64-68 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: (C2H5O)2C6H3CH2OH