2-(2,4-dichlorophenoxymethyl)-1H-1,3-benzodiazole

• ChemBase ID: 113288
• Molecular Formular: C14H10Cl2N2O
• Molecular Mass: 293.148
• Monoisotopic Mass: 292.01701831
• SMILES: n1c([nH]c2c1cccc2)COc1c(cc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)OCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C14H10Cl2N2O/c15-9-5-6-13(10(16)7-9)19-8-14-17-11-3-1-2-4-12(11)18-14/h1-7H,8H2,(H,17,18)
• InChIKey: CXKZUNIQSJXPPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dichlorophenoxymethyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(2,4-dichlorophenoxymethyl)-1H-1,3-benzodiazole
• Synonyms: 2-[(2,4-Dichlorophenoxy)methyl]-1H-benzimidazole

Database IDs

• CAS Number: 3156-21-6
• MDL Number: MFCD00487697
• PubChem SID: 162097927
• PubChem CID: 18476

CALCULATED PROPERTIES

• Acid pKa: 11.173814
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.037736
• LogD (pH = 7.4): 4.106539
• Log P: 4.1075616
• Molar Refractivity: 74.9809 cm^3
• Polarizability: 30.496464 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.285

Product Information

• Purity: 95+%