6-fluoro-1-methyl-1H-1,3-benzodiazole

• ChemBase ID: 291142
• Molecular Formular: C8H7FN2
• Molecular Mass: 150.1529832
• Monoisotopic Mass: 150.05932645
• SMILES: Cn1cnc2ccc(F)cc12
• Canonical SMILES: Fc1ccc2c(c1)n(C)cn2
• InChI: InChI=1S/C8H7FN2/c1-11-5-10-7-3-2-6(9)4-8(7)11/h2-5H,1H3
• InChIKey: AEERHQMQUIVHRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-1-methyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 6-fluoro-1-methyl-1,3-benzodiazole
• Synonyms: 6-Fluoro-1-methyl-1H-benzo[d]imidazole

Database IDs

• CAS Number: 1187385-86-9
• MDL Number: MFCD12546503
• PubChem SID: 180676673
• PubChem CID: 21752187

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2644145
• LogD (pH = 7.4): 1.6174765
• Log P: 1.625882
• Molar Refractivity: 40.0816 cm^3
• Polarizability: 16.050432 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%