5,6-dichloro-1-ethyl-1H-1,3-benzodiazole

• ChemBase ID: 75291
• Molecular Formular: C9H8Cl2N2
• Molecular Mass: 215.07922
• Monoisotopic Mass: 214.00645363
• SMILES: n1(cnc2cc(c(cc12)Cl)Cl)CC
• Canonical SMILES: CCn1cnc2c1cc(Cl)c(c2)Cl
• InChI: InChI=1S/C9H8Cl2N2/c1-2-13-5-12-8-3-6(10)7(11)4-9(8)13/h3-5H,2H2,1H3
• InChIKey: GYVLFYQMEWXHQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dichloro-1-ethyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 5,6-dichloro-1-ethyl-1,3-benzodiazole
• Synonyms: N-Ethyl-5,6-dichlorobenzimidazole

Database IDs

• CAS Number: 6478-76-8
• MDL Number: MFCD04038948
• PubChem SID: 162040209
• PubChem CID: 19795488

CALCULATED PROPERTIES

• LogD (pH = 5.5): 2.795841
• LogD (pH = 7.4): 3.0433245
• Log P: 3.0480773
• Molar Refractivity: 54.2234 cm^3
• Polarizability: 22.01427 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0