(2,5-diethoxyphenyl)methanol

• ChemBase ID: 144799
• Molecular Formular: C11H16O3
• Molecular Mass: 196.24294
• Monoisotopic Mass: 196.10994437
• SMILES: CCOc1ccc(c(c1)CO)OCC
• Canonical SMILES: CCOc1ccc(c(c1)CO)OCC
• InChI: InChI=1S/C11H16O3/c1-3-13-10-5-6-11(14-4-2)9(7-10)8-12/h5-7,12H,3-4,8H2,1-2H3
• InChIKey: DUQDSCGMPBHENF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,5-diethoxyphenyl)methanol
• IUPAC Traditional name: (2,5-diethoxyphenyl)methanol
• Synonyms: 2,5-Diethoxybenzyl alcohol; 2,5-二乙氧基苯甲醇

Database IDs

• CAS Number: 351002-98-7
• MDL Number: MFCD03427020
• PubChem SID: 24877602; 162239011
• PubChem CID: 4092623

CALCULATED PROPERTIES

• Acid pKa: 14.616864
• 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: 21.499815 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50-54 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 99%
• Linear Formula: (C2H5O)2C6H3CH2OH

DETAILS

Sigma Aldrich - 528617

Packaging
5 g in glass bottle