2-propoxyphenol

• ChemBase ID: 234242
• Molecular Formular: C9H12O2
• Molecular Mass: 152.19038
• Monoisotopic Mass: 152.08372962
• SMILES: c1(c(OCCC)cccc1)O
• Canonical SMILES: CCCOc1ccccc1O
• InChI: InChI=1S/C9H12O2/c1-2-7-11-9-6-4-3-5-8(9)10/h3-6,10H,2,7H2,1H3
• InChIKey: JFSVGKRARHIICJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-propoxyphenol
• IUPAC Traditional name: 2-propoxy-phenol
• Synonyms: 2-propoxyphenol

Database IDs

• CAS Number: 6280-96-2
• MDL Number: MFCD06655033
• PubChem SID: 164290152
• PubChem CID: 80476

CALCULATED PROPERTIES

• Acid pKa: 9.96336
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3913248
• LogD (pH = 7.4): 2.390162
• Log P: 2.3913395
• Molar Refractivity: 43.7747 cm^3
• Polarizability: 17.132366 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178°C
• Hydrophobicity(logP): 2.382

Product Information

• Purity: 95%