6-chloro-5-fluoro-1H-1,3-benzodiazole

• ChemBase ID: 7606
• Molecular Formular: C7H4ClFN2
• Molecular Mass: 170.5714632
• Monoisotopic Mass: 170.00470404
• SMILES: c1(c(cc2c(c1)[nH]cn2)F)Cl
• Canonical SMILES: Clc1cc2[nH]cnc2cc1F
• InChI: InChI=1S/C7H4ClFN2/c8-4-1-6-7(2-5(4)9)11-3-10-6/h1-3H,(H,10,11)
• InChIKey: YITVVUARATZCAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-5-fluoro-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-chloro-6-fluoro-3H-1,3-benzodiazole
• Synonyms: 6-Chloro-5-fluorobenzimidazole; 6-Chloro-5-fluorobenzimidazole 95+%; 6-Chloro-5-fluorobenzimidazole; 6-氯-5-氟苯并咪唑

Database IDs

• CAS Number: 175135-04-3
• MDL Number: MFCD00156132
• PubChem SID: 160970913
• PubChem CID: 2736527

CALCULATED PROPERTIES

• Acid pKa: 12.105827
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5832915
• LogD (pH = 7.4): 1.9950187
• Log P: 2.0062506
• Molar Refractivity: 39.9897 cm^3
• Polarizability: 16.219538 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148-150°C; 148-150°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false; 否

Product Information

• Purity: 95%; tech