7-bromo-1H-indazole

• ChemBase ID: 43422
• Molecular Formular: C7H5BrN2
• Molecular Mass: 197.032
• Monoisotopic Mass: 195.96361017
• SMILES: c12[nH]ncc1cccc2Br
• Canonical SMILES: Brc1cccc2c1[nH]nc2
• InChI: InChI=1S/C7H5BrN2/c8-6-3-1-2-5-4-9-10-7(5)6/h1-4H,(H,9,10)
• InChIKey: KMHHWCPTROQUFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-1H-indazole
• IUPAC Traditional name: 7-bromo-1H-indazole
• Synonyms: 7-Bromo-1H-indazole; 7-Bromo-1H-indazole; 7-溴-1H-吲唑

Database IDs

• CAS Number: 53857-58-2
• MDL Number: MFCD07371564
• PubChem SID: 162048185
• PubChem CID: 20323899

CALCULATED PROPERTIES

• Acid pKa: 10.481235
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0650384
• LogD (pH = 7.4): 2.064709
• Log P: 2.0650604
• Molar Refractivity: 43.6959 cm^3
• Polarizability: 17.370665 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125 °C; 123-125°C; 126-130 °C; 127-128°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22; 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: >95%; 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C7H5BrN2

DETAILS

Sigma Aldrich - 717088

Packaging
1 g in glass bottle