4,5-difluoro-1H-1,3-benzodiazole

• ChemBase ID: 9068
• Molecular Formular: C7H4F2N2
• Molecular Mass: 154.1168664
• Monoisotopic Mass: 154.03425458
• SMILES: c1(ccc2c(c1F)nc[nH]2)F
• Canonical SMILES: Fc1ccc2c(c1F)nc[nH]2
• InChI: InChI=1S/C7H4F2N2/c8-4-1-2-5-7(6(4)9)11-3-10-5/h1-3H,(H,10,11)
• InChIKey: JNEWVMQNHBQHHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-difluoro-1H-1,3-benzodiazole
• IUPAC Traditional name: 4,5-difluoro-1H-1,3-benzodiazole
• Synonyms: 4,5-Difluorobenzimidazole; 4,5-Difluoro-1H-benzo[d]imidazole

Database IDs

• CAS Number: 236736-21-3
• MDL Number: MFCD00153122
• PubChem SID: 160972375
• PubChem CID: 2736916

CALCULATED PROPERTIES

• Acid pKa: 12.290976
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4890313
• LogD (pH = 7.4): 1.5441396
• Log P: 1.5449079
• Molar Refractivity: 35.4013 cm^3
• Polarizability: 14.015231 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211-213°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%