2-(2-chlorophenoxymethyl)-1H-1,3-benzodiazole

• ChemBase ID: 258909
• Molecular Formular: C14H11ClN2O
• Molecular Mass: 258.70294
• Monoisotopic Mass: 258.05599066
• SMILES: n1c([nH]c2c1cccc2)COc1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1OCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C14H11ClN2O/c15-10-5-1-4-8-13(10)18-9-14-16-11-6-2-3-7-12(11)17-14/h1-8H,9H2,(H,16,17)
• InChIKey: UIPOKFUXNJLYAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chlorophenoxymethyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(2-chlorophenoxymethyl)-1H-1,3-benzodiazole
• Synonyms: 2-(2-chlorophenoxymethyl)-1H-1,3-benzodiazole

Database IDs

• MDL Number: MFCD05723200
• PubChem SID: 164314819
• PubChem CID: 393987

CALCULATED PROPERTIES

• Acid pKa: 11.173814
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4336913
• LogD (pH = 7.4): 3.5024939
• Log P: 3.503517
• Molar Refractivity: 70.1761 cm^3
• Polarizability: 28.640831 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.875

Product Information

• Purity: 95%