6-amino-2,4-dichloro-3-ethylphenol hydrochloride

• ChemBase ID: 796789
• Molecular Formular: C8H10Cl3NO
• Molecular Mass: 242.5301
• Monoisotopic Mass: 240.98279699
• SMILES: Cl.c1(c(c(c(cc1N)Cl)CC)Cl)O
• Canonical SMILES: CCc1c(Cl)cc(c(c1Cl)O)N.Cl
• InChI: InChI=1S/C8H9Cl2NO.ClH/c1-2-4-5(9)3-6(11)8(12)7(4)10;/h3,12H,2,11H2,1H3;1H
• InChIKey: XZZITYVICUAZNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-2,4-dichloro-3-ethylphenol hydrochloride
• IUPAC Traditional name: 6-amino-2,4-dichloro-3-ethylphenol hydrochloride
• Synonyms: 6-AMino-2,4-dichloro-3-ethylphenol hydrochloride

Database IDs

• CAS Number: 101819-99-2

CALCULATED PROPERTIES

• Acid pKa: 8.365525
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.00219
• LogD (pH = 7.4): 2.9621732
• Log P: 3.006834
• Molar Refractivity: 51.9911 cm^3
• Polarizability: 19.49199 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%