3-bromo-4-chloro-1H-indazole

• ChemBase ID: 43271
• Molecular Formular: C7H4BrClN2
• Molecular Mass: 231.47706
• Monoisotopic Mass: 229.92463782
• SMILES: n1c(c2c([nH]1)cccc2Cl)Br
• Canonical SMILES: Clc1cccc2c1c(Br)n[nH]2
• InChI: InChI=1S/C7H4BrClN2/c8-7-6-4(9)2-1-3-5(6)10-11-7/h1-3H,(H,10,11)
• InChIKey: KQVVWXSIPZGIAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-chloro-1H-indazole
• IUPAC Traditional name: 3-bromo-4-chloro-1H-indazole
• Synonyms: 3-Bromo-4-chloro-1H-indazole

Database IDs

• CAS Number: 885521-40-4
• MDL Number: MFCD07781582
• PubChem SID: 162048034
• PubChem CID: 24213821

CALCULATED PROPERTIES

• Acid pKa: 12.689911
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8746266
• LogD (pH = 7.4): 2.8746247
• Log P: 2.874627
• Molar Refractivity: 49.3429 cm^3
• Polarizability: 19.395113 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 233 - 234 °C; 233-234°C

Safety Information

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

Product Information

• Purity: >95%