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

• ChemBase ID: 253142
• Molecular Formular: C9H8Cl2F2N2
• Molecular Mass: 253.0760264
• Monoisotopic Mass: 252.00326007
• SMILES: n1(c(nc2c1cccc2)CCl)C(F)F.Cl
• Canonical SMILES: ClCc1nc2c(n1C(F)F)cccc2.Cl
• InChI: InChI=1S/C9H7ClF2N2.ClH/c10-5-8-13-6-3-1-2-4-7(6)14(8)9(11)12;/h1-4,9H,5H2;1H
• InChIKey: LMLWIVPXSQASPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-1-(difluoromethyl)-1H-1,3-benzodiazole hydrochloride
• IUPAC Traditional name: 2-(chloromethyl)-1-(difluoromethyl)-1,3-benzodiazole hydrochloride
• Synonyms: 2-(chloromethyl)-1-(difluoromethyl)-1H-benzimidazole hydrochloride

Database IDs

• MDL Number: MFCD08729304
• PubChem SID: 164309052
• PubChem CID: 20850021

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0412707
• LogD (pH = 7.4): 3.0699675
• Log P: 3.0703468
• Molar Refractivity: 49.068 cm^3
• Polarizability: 19.617577 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 2.439

Product Information

• Purity: 95%
• Salt Data: HCl