3-bromo-1H-indazole

• ChemBase ID: 63383
• Molecular Formular: C7H5BrN2
• Molecular Mass: 197.032
• Monoisotopic Mass: 195.96361017
• SMILES: c12c(Br)n[nH]c1cccc2
• Canonical SMILES: Brc1n[nH]c2c1cccc2
• InChI: InChI=1S/C7H5BrN2/c8-7-5-3-1-2-4-6(5)9-10-7/h1-4H,(H,9,10)
• InChIKey: HTKXRTUKPXEALT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-1H-indazole
• IUPAC Traditional name: 3-bromo-1H-indazole
• Synonyms: 3-Bromoindazole; 3-Bromoindazole; 3-溴吲唑

Database IDs

• CAS Number: 40598-94-5
• MDL Number: MFCD00159926
• PubChem SID: 162029122
• PubChem CID: 721568

CALCULATED PROPERTIES

• Acid pKa: 10.530591
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2705777
• LogD (pH = 7.4): 2.2702687
• Log P: 2.2705824
• Molar Refractivity: 44.5381 cm^3
• Polarizability: 17.4273 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143-147 °C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-36/37/38
• Safety Statements: 26-45
• TSCA Listed: false
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: >95%; 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C7H5BrN2

DETAILS

Sigma Aldrich - 717525

Packaging
1 g in glass bottle