3-bromo-7-chloro-1H-indazole

• ChemBase ID: 43489
• Molecular Formular: C7H4BrClN2
• Molecular Mass: 231.47706
• Monoisotopic Mass: 229.92463782
• SMILES: [nH]1c2c(c(n1)Br)cccc2Cl
• Canonical SMILES: Clc1cccc2c1[nH]nc2Br
• InChI: InChI=1S/C7H4BrClN2/c8-7-4-2-1-3-5(9)6(4)10-11-7/h1-3H,(H,10,11)
• InChIKey: KBOHOYPACGOYAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-7-chloro-1H-indazole
• IUPAC Traditional name: 3-bromo-7-chloro-1H-indazole
• Synonyms: 3-Bromo-7-chloro-1H-indazole

Database IDs

• CAS Number: 885521-96-0; 885521-96-0
• MDL Number: MFCD07781601
• PubChem SID: 162048252
• PubChem CID: 24728214

CALCULATED PROPERTIES

• Acid pKa: 11.894927
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8746262
• LogD (pH = 7.4): 2.8746135
• Log P: 2.874627
• Molar Refractivity: 49.3429 cm^3
• Polarizability: 19.400303 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 156 °C; 155-156°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%