4-chloro-3,5-bis(2H3)methylphenol

• ChemBase ID: 164720
• Molecular Formular: C8H9ClO
• Molecular Mass: 156.60946
• Monoisotopic Mass: 156.03419259
• SMILES: c1c(c(c(cc1O)C)Cl)C
• Canonical SMILES: Oc1cc(C)c(c(c1)C)Cl
• InChI: InChI=1S/C8H9ClO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,1-2H3
• InChIKey: OSDLLIBGSJNGJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3,5-bis(^2H₃)methylphenol
• IUPAC Traditional name: 4-chloro-3,5-bis(^2H₃)methylphenol
• Synonyms: 4-Chloro-3,5-dimethylphenol; 4-Chloro-3,5-xylenol; 2,6-Dimethyl-4-hydroxy-1-chlorobenzene; 2-Chloro-5-hydroxy-1,3-dimethylbenzene; 2-Chloro-5-hydroxy-m-xylene; 4-Chloro-5,3-dimethylphenol; 4-Chloro-m-xylenol; Benzytol; Camel; Chloroxylenol; Desson; Dettol; Ecotru; Espadol; Finecide C 2000; Hokubarine E 400; Husept Extra; NSC 4971; Nipacide PX; Ottasept; Ottasept Extra; PCMX; Parametaxylenol; RBA 777; p-Chloro-3,5-xylenol; p-Chloro-m-Xylenol; Chloroxylenol

Database IDs

• CAS Number: 88-04-0
• PubChem SID: 162258855
• PubChem CID: 71314850

CALCULATED PROPERTIES

• Acid pKa: 9.205084
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.3004827
• LogD (pH = 7.4): 3.293857
• Log P: 3.3005679
• Molar Refractivity: 42.9261 cm^3
• Polarizability: 16.472736 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C427950

Chloroxylenol is an antiseptic and germicide. Chloroxylenol is used for mildew prevention. Chloroxylenol is also an antibacterial; antiseptic (topical and urinary).

REFERENCES

• Heberer, T., et al.: Toxicol. Lett., 131, 5 (2002)
• Nikolaou, A., et al.: Anal. Bioanal. Chem., 387, 1225 (2002)
• Focazio, M., et al.: Sci. Total Environ., 402, 201 (2002)
• Miege, C., et al.: Environ. Pollut., 157, 1721 (2002)