6-chloro-5-fluoro-1H-indazole

• ChemBase ID: 63414
• Molecular Formular: C7H4ClFN2
• Molecular Mass: 170.5714632
• Monoisotopic Mass: 170.00470404
• SMILES: c1(c(Cl)cc2c(cn[nH]2)c1)F
• Canonical SMILES: Clc1cc2[nH]ncc2cc1F
• InChI: InChI=1S/C7H4ClFN2/c8-5-2-7-4(1-6(5)9)3-10-11-7/h1-3H,(H,10,11)
• InChIKey: LUVOCMOTTTUYOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-5-fluoro-1H-indazole
• IUPAC Traditional name: 6-chloro-5-fluoro-1H-indazole
• Synonyms: 6-Chloro-5-fluoroindazole

Database IDs

• CAS Number: 937047-36-4
• MDL Number: MFCD15071448
• PubChem SID: 162029153
• PubChem CID: 58529904

CALCULATED PROPERTIES

• Acid pKa: 13.400207
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0430255
• LogD (pH = 7.4): 2.0430536
• Log P: 2.0430543
• Molar Refractivity: 41.0943 cm^3
• Polarizability: 16.21478 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%