(3-ethoxyphenyl)methanol

• ChemBase ID: 147815
• Molecular Formular: C9H12O2
• Molecular Mass: 152.19038
• Monoisotopic Mass: 152.08372962
• SMILES: CCOc1cccc(c1)CO
• Canonical SMILES: CCOc1cccc(c1)CO
• InChI: InChI=1S/C9H12O2/c1-2-11-9-5-3-4-8(6-9)7-10/h3-6,10H,2,7H2,1H3
• InChIKey: PDYCXUZHSKLETQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-ethoxyphenyl)methanol
• IUPAC Traditional name: (3-ethoxyphenyl)methanol
• Synonyms: 3-Ethoxybenzyl alcohol; 间乙氧基苯甲醇

Database IDs

• CAS Number: 71648-21-0
• MDL Number: MFCD00016864
• PubChem SID: 162241998; 24877570
• PubChem CID: 4186183

CALCULATED PROPERTIES

• Acid pKa: 14.940427
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4050328
• LogD (pH = 7.4): 1.4050328
• Log P: 1.4050328
• Molar Refractivity: 44.0857 cm^3
• Polarizability: 17.140064 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 266 °C(lit.)
• Flash Point: 140 °F; 60 °C
• Density: 1.08 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.534(lit.)

Safety Information

• UN Number: 1987
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• RID/ADR: UN 1987 3/PG 3

Product Information

• Purity: 97%
• Linear Formula: C2H5OC6H4CH2OH

DETAILS

Sigma Aldrich - 528234

Packaging
5 mL in glass bottle