2-chloro-4-(2,2-diethoxyethyl)phenol

• ChemBase ID: 243566
• Molecular Formular: C12H17ClO3
• Molecular Mass: 244.71458
• Monoisotopic Mass: 244.08662208
• SMILES: c1(c(ccc(c1)CC(OCC)OCC)O)Cl
• Canonical SMILES: CCOC(Cc1ccc(c(c1)Cl)O)OCC
• InChI: InChI=1S/C12H17ClO3/c1-3-15-12(16-4-2)8-9-5-6-11(14)10(13)7-9/h5-7,12,14H,3-4,8H2,1-2H3
• InChIKey: GFGUQMKOEODRAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-(2,2-diethoxyethyl)phenol
• IUPAC Traditional name: 2-chloro-4-(2,2-diethoxyethyl)phenol
• Synonyms: 2-chloro-4-(2,2-diethoxyethyl)phenol

Database IDs

• MDL Number: MFCD22741198
• PubChem SID: 164299476
• PubChem CID: 71757284

CALCULATED PROPERTIES

• Acid pKa: 8.048538
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.200762
• LogD (pH = 7.4): 3.1146355
• Log P: 3.20198
• Molar Refractivity: 64.5545 cm^3
• Polarizability: 25.191536 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.364

Product Information

• Purity: 95%