2,6-dichloro-4-(2,2-diethoxyethyl)phenol

• ChemBase ID: 245140
• Molecular Formular: C12H16Cl2O3
• Molecular Mass: 279.15964
• Monoisotopic Mass: 278.04764973
• SMILES: c1(c(cc(cc1Cl)CC(OCC)OCC)Cl)O
• Canonical SMILES: CCOC(Cc1cc(Cl)c(c(c1)Cl)O)OCC
• InChI: InChI=1S/C12H16Cl2O3/c1-3-16-11(17-4-2)7-8-5-9(13)12(15)10(14)6-8/h5-6,11,15H,3-4,7H2,1-2H3
• InChIKey: AXRQQFDTQDIQFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-4-(2,2-diethoxyethyl)phenol
• IUPAC Traditional name: 2,6-dichloro-4-(2,2-diethoxyethyl)phenol
• Synonyms: 2,6-dichloro-4-(2,2-diethoxyethyl)phenol

Database IDs

• MDL Number: MFCD22741303
• PubChem SID: 164301050
• PubChem CID: 71757654

CALCULATED PROPERTIES

• Acid pKa: 6.5761533
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7713172
• LogD (pH = 7.4): 2.943786
• Log P: 3.8060248
• Molar Refractivity: 69.3593 cm^3
• Polarizability: 27.13299 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.85

Product Information

• Purity: 95%