1-benzyl-2-(chloromethyl)-1H-1,3-benzodiazole

• ChemBase ID: 16661
• Molecular Formular: C15H13ClN2
• Molecular Mass: 256.73012
• Monoisotopic Mass: 256.07672611
• SMILES: c12n(c(nc1cccc2)CCl)Cc1ccccc1
• Canonical SMILES: ClCc1nc2c(n1Cc1ccccc1)cccc2
• InChI: InChI=1S/C15H13ClN2/c16-10-15-17-13-8-4-5-9-14(13)18(15)11-12-6-2-1-3-7-12/h1-9H,10-11H2
• InChIKey: AIEZSIAPQGBFRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-2-(chloromethyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-benzyl-2-(chloromethyl)-1,3-benzodiazole
• Synonyms: 1-Benzyl-2-chloromethyl-1H-benzoimidazole

Database IDs

• CAS Number: 7192-00-9
• MDL Number: MFCD01163836
• PubChem SID: 160979968
• PubChem CID: 563436

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7866955
• LogD (pH = 7.4): 3.8669276
• Log P: 3.8680618
• Molar Refractivity: 73.6717 cm^3
• Polarizability: 29.686731 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%