sodium hydrate pentachlorobenzen-1-olate

• ChemBase ID: 137060
• Molecular Formular: C6H2Cl5NaO2
• Molecular Mass: 306.33365
• Monoisotopic Mass: 303.83951199
• SMILES: c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)[O-].O.[Na+]
• Canonical SMILES: Clc1c([O-])c(Cl)c(c(c1Cl)Cl)Cl.O.[Na+]
• InChI: InChI=1S/C6HCl5O.Na.H2O/c7-1-2(8)4(10)6(12)5(11)3(1)9;;/h12H;;1H2/q;+1;/p-1
• InChIKey: VMRRDHLOBRUQTF-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium hydrate pentachlorobenzen-1-olate
• IUPAC Traditional name: sodium hydrate pentachlorophenate
• Synonyms: Pentachlorophenol sodium salt hydrate; 五氯苯酚 钠盐 水合物

Database IDs

• CAS Number: 123333-54-0
• MDL Number: MFCD00149086
• PubChem SID: 162231325
• PubChem CID: 23670753

CALCULATED PROPERTIES

• Acid pKa: 4.982652
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.069792
• LogD (pH = 7.4): 2.7910223
• Log P: 4.6899037
• Molar Refractivity: 62.6132 cm^3
• Polarizability: 20.49817 Å^3
• Polar Surface Area: 23.06 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 90%
• Empirical Formula (Hill Notation): C6Cl5NaO · xH2O