4-bromo-1H-indazole

• ChemBase ID: 43278
• Molecular Formular: C7H5BrN2
• Molecular Mass: 197.032
• Monoisotopic Mass: 195.96361017
• SMILES: c12c([nH]nc1)cccc2Br
• Canonical SMILES: Brc1cccc2c1cn[nH]2
• InChI: InChI=1S/C7H5BrN2/c8-6-2-1-3-7-5(6)4-9-10-7/h1-4H,(H,9,10)
• InChIKey: KJIODOACRIRBPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 186407-74-9
• MDL Number: MFCD05664001
• PubChem SID: 162048041
• PubChem CID: 22352548

CALCULATED PROPERTIES

• Acid pKa: 11.751635
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0650465
• LogD (pH = 7.4): 2.0650413
• Log P: 2.0650604
• Molar Refractivity: 43.6959 cm^3
• Polarizability: 17.366743 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167 °C; 165 - 167°C; 165-167°C
• Hydrophobicity(logP): 2.656

Safety Information

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

Product Information

• Purity: >95%; 95%; 95+%; 98%