6-bromo-1H-indazole

• ChemBase ID: 43258
• Molecular Formular: C7H5BrN2
• Molecular Mass: 197.032
• Monoisotopic Mass: 195.96361017
• SMILES: n1[nH]c2c(c1)ccc(c2)Br
• Canonical SMILES: Brc1ccc2c(c1)[nH]nc2
• InChI: InChI=1S/C7H5BrN2/c8-6-2-1-5-4-9-10-7(5)3-6/h1-4H,(H,9,10)
• InChIKey: WMKDUJVLNZANRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-1H-indazole
• IUPAC Traditional name: 6-bromo-1H-indazole
• Synonyms: 6-Bromo-1H-indazole; 6-Bromo-1H-indazole; 6-溴-1H-吲唑

Database IDs

• CAS Number: 79762-54-2
• MDL Number: MFCD03265457
• PubChem SID: 162048021
• PubChem CID: 17842471

CALCULATED PROPERTIES

• Acid pKa: 11.746198
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0650403
• LogD (pH = 7.4): 2.065041
• Log P: 2.0650604
• Molar Refractivity: 43.6959 cm^3
• Polarizability: 17.362974 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182 °C; 180-182°C; 180-185 °C; 180-186°C; 183-186°C

Safety Information

• Storage Warning: Harmful/Irritant/Corrosive/Light Sensitive; IRRITANT
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-41; 36/37/38
• Safety Statements: 26-36/37-39; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

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

DETAILS

Sigma Aldrich - 702447

Packaging
1 g in glass bottle