2-(1-chloroethyl)-1-(difluoromethyl)-1H-1,3-benzodiazole hydrochloride

• ChemBase ID: 292108
• Molecular Formular: C10H10Cl2F2N2
• Molecular Mass: 267.1026064
• Monoisotopic Mass: 266.01891013
• SMILES: FC(n1c(C(Cl)C)nc2ccccc12)F.Cl
• Canonical SMILES: CC(c1nc2c(n1C(F)F)cccc2)Cl.Cl
• InChI: InChI=1S/C10H9ClF2N2.ClH/c1-6(11)9-14-7-4-2-3-5-8(7)15(9)10(12)13;/h2-6,10H,1H3;1H
• InChIKey: FJEZQSBLGHOLES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-chloroethyl)-1-(difluoromethyl)-1H-1,3-benzodiazole hydrochloride
• IUPAC Traditional name: 2-(1-chloroethyl)-1-(difluoromethyl)-1,3-benzodiazole hydrochloride
• Synonyms: 2-(1-Chloroethyl)-1-(difluoromethyl)-1H-benzo[d]imidazole hydrochloride

Database IDs

• CAS Number: 878217-77-7
• MDL Number: MFCD21609723
• PubChem SID: 180677639
• PubChem CID: 70700294

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.614175
• LogD (pH = 7.4): 3.6387873
• Log P: 3.639111
• Molar Refractivity: 53.5619 cm^3
• Polarizability: 21.440098 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%