(2,4-dichlorophenyl)(2H2)methanol

• ChemBase ID: 177375
• Molecular Formular: C7H6Cl2O
• Molecular Mass: 177.02794
• Monoisotopic Mass: 175.97957017
• SMILES: c1c(ccc(c1Cl)CO)Cl
• Canonical SMILES: OCc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C7H6Cl2O/c8-6-2-1-5(4-10)7(9)3-6/h1-3,10H,4H2
• InChIKey: DBHODFSFBXJZNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,4-dichlorophenyl)(^2H₂)methanol
• IUPAC Traditional name: (2,4-dichlorophenyl)(^2H₂)methanol
• Synonyms: 2,4-Dichloro-benzenemethanol-d2; 2,4-Dichloro-benzyl Alcohol-d2; 2,4-Dichlorobenzenemethanol-d2; 2,4-Dichlorobenzyl Alcohol-d2; Dybenal-d2; Myacide-d2; Myacide SP-d2; NSC 15635-d2; Rapidosept-d2

Database IDs

• CAS Number: 883001-15-8
• PubChem SID: 164233285
• PubChem CID: 71751981

CALCULATED PROPERTIES

• Acid pKa: 14.683605
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4139855
• LogD (pH = 7.4): 2.4139855
• Log P: 2.4139855
• Molar Refractivity: 42.4835 cm^3
• Polarizability: 16.572767 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Off-White Solid

DETAILS

Toronto Research Chemicals - R124502

An surgical antiseptic.

REFERENCES

• Purandare, A., et al.: Bioorg. Med. Chem. Lett., 15, 2669 (2005)
• Petric, I., et al.: Food Technol. Biotechnol., 45, 11 (2005)
• La Regina, G., et al.: J. Med. Chem., 51, 3841 (2005)