2-(chloromethyl)-5,6-difluoro-1H-1,3-benzodiazole

• ChemBase ID: 53951
• Molecular Formular: C8H5ClF2N2
• Molecular Mass: 202.5885064
• Monoisotopic Mass: 202.01093229
• SMILES: c1(nc2c([nH]1)cc(c(c2)F)F)CCl
• Canonical SMILES: ClCc1[nH]c2c(n1)cc(c(c2)F)F
• InChI: InChI=1S/C8H5ClF2N2/c9-3-8-12-6-1-4(10)5(11)2-7(6)13-8/h1-2H,3H2,(H,12,13)
• InChIKey: XKSUDTNRLIXEFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-5,6-difluoro-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(chloromethyl)-5,6-difluoro-3H-1,3-benzodiazole
• Synonyms: 2-Chloromethyl-5,6-difluoro-1H-benzoimidazole; 2-(chloromethyl)-5,6-difluoro-1H-benzimidazole

Database IDs

• CAS Number: 847615-28-5
• MDL Number: MFCD09802112
• PubChem SID: 162058714
• PubChem CID: 18071312

CALCULATED PROPERTIES

• Acid pKa: 11.239241
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0136125
• LogD (pH = 7.4): 2.202173
• Log P: 2.2053163
• Molar Refractivity: 44.5952 cm^3
• Polarizability: 17.737156 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 - 152°C
• Hydrophobicity(logP): 2.448

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%